Pure and Applied Chemistry (original) (raw)

About this journal

Pure and Applied Chemistry (PAC) is the flagship journal of the International Union of Pure and Applied Chemistry (IUPAC). PAC advances chemistry worldwide by publishing:

• IUPAC formal Recommendations and Technical Reports
  This is where you will find the very latest IUPAC recommendations on data standards, nomenclature and terminology. Next to the IUPAC Colour Books, PAC is the only authoritative source for IUPAC recommendations, which are published after an exceptionally rigorous review process to provide standards that you can trust.
• Research and review articles that explore critical areas of development in chemistry
  PAC review articles identify dynamic areas of chemistry with significant impact on global advancement. This is your source to remain at the forefront of chemistry.
• Special issues on emergent and topical concerns in the chemical sciences
  PAC special issues highlight pioneering technologies, foster innovative collaboration across chemical disciplines and showcase examples of chemistry standards and FAIR data principles in practice.

All of this ensures that you can rely on _PAC_’s content to provide you with the best examples of practical open chemistry, as a part of IUPAC’s mission to provide the common language for chemistry and support the free exchange of scientific information.

PAC invites submissions from anyone working in the chemical sciences including, but not limited to, the following areas:

• Physical and biophysical chemistry
• Inorganic chemistry
• Organic and biomolecular chemistry
• Polymer chemistry
• Analytical chemistry
• Environmental chemistry
• Chemistry and human health
• Chemical nomenclature and structure representation

From January 2024 onwards, PAC invites open submission of review articles and research articles. Technical reports and recommendations are by invitation only.

Audience: Students, researchers and industrial practitioners of all fields of pure and applied chemistry.

__________________________________

Special Issues

Forthcoming Special Issues

PAC is pleased to announce it will be launching a series of special issues focussed on the IUPAC top ten emerging technologies in chemistry initiative. The first three themed special issue have been launched in 2024 and will focus on Catalysis from protons to proteins; Smart sensors and diagnostics; and Sustainable polymer technology. Further information on each theme can be found on the special issue tab

International Year of Quantum Science and Technology (IYQ) The United Nations has proclaimed 2025 as the International Year of Quantum Science and Technology (IYQ). According to the proclamation, this year-long, worldwide initiative will "be observed through activities at all levels aimed at increasing public awareness of the importance of quantum science and applications.” For additional information visit the UNESCO website: https://quantum2025.org/en/
The International Union of Pure and Applied Chemistry (IUPAC) and several similar organizations have endorsed the celebration of IYQ. The year 2025 was chosen because it is the centenary of the development of quantum mechanics. As part of the IUPAC celebration of IYC, Manuel Yáñez and Russell Boyd are proposing to serve as Guest Editors of a special issue of Pure and Applied Chemistry (PAC), the official journal of IUPAC. The special issue of PAC would contain articles that celebrate the impact of quantum science and technology in many branches of chemistry, material science and related disciplines. In addition to invited contributions, this is a general call for papers with a deadline for submission of manuscripts of June 30, 2025.

__________________________________

Recently Published Technical Reports and Recommendations

• IUPAC/CITAC Guide: Evaluation of risks of false decisions in conformity assessment of a substance or material with a mass balance constraint (IUPAC Technical Report)
• Analytical chemistry of engineered nanomaterials: Part 2. analysis in complex samples (IUPAC Technical Report)
• Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)
• Terminology for chain polymerization (IUPAC Recommendations 2021)

____________________________________

IUPAC and De Gruyter

In addition to Pure and Applied Chemistry, De Gruyter is proud to partner with IUPAC in the publication of the union's news magazine, Chemistry International and the Open Access journal Chemistry Teacher International, as well as the IUPAC Standards Database. You can find links to all the IUPAC Content available on De Gruyter Online at De Gruyter and IUPAC, as well as special content, such as themed Virtual Issues of content drawn from across journals and volume years.

_________________________________________________________

Your Benefits

• Secure archiving by De Gruyter and the independent archiving service Portico.

_________________________________________________________

• July 1, 2025
  Herbert Mayr, Le Li, Robert J. Mayer, Armin R. Ofial
  
  Diazoalkanes are ambiphilic molecules that may react with electrophiles at carbon to give diazonium ions, with nucleophiles at nitrogen to yield azo compounds, or with dipolarophiles to produce pyrazolines. By studying the kinetics of the reactions of methyl diazoacetate and dimethyl diazomalonate with benzhydrylium ions (Ar 2 CH + ) of known electrophilicity E , we determined their one-bond nucleophilicity parameters N and s N using the equation lg k 2 (20 °C) = s N ( N + E ) (eq. (1)). Similarly, the electrophilicity parameters E of these diazoesters were obtained by measuring the rate constants of their reactions with one-bond nucleophiles of known N and s N . These reactivity parameters enable the calculation of rate constants for 1,3-dipolar cycloadditions with dipolarophiles, which proceed stepwise with rate-determining formation of zwitterionic intermediates. Concerted cycloadditions proceed faster than calculated by eq. (1), and the difference between the observed rate constants (Δ G ‡ exptl ) and those calculated by eq. (1) (Δ G ‡ eq. 1 ) gives the energy of concert (Δ G ‡ concert = Δ G ‡ eq. 1 − Δ G ‡ exptl ). Contrary to earlier reports, cycloadditions of methyl diazoacetate and dimethyl diazomalonate with enamines proceed stepwise through initial azo couplings. This involves enamine attack at the π* (N=N) orbital of the diazoalkane, oriented perpendicularly to the commonly considered 3-center 4-electron π-system. Since this orbital was previously ignored, the common FMO analysis of the reactions of 1,3-dipoles of the propargyl anion type requires revision. A new ordering system for 1,3-dipolar cycloadditions is proposed.
• June 25, 2025
  Soumen Saha, Kentaro Matsumoto, Masayoshi Takayanagi, Hirokazu Moriya, Nana Misawa, Nobuaki Koga, Masataka Nagaoka
  
  Owing to the progress of quantum mechanical (QM) calculations, we have investigated, for the first time, the geometric structure of an ion-pair consisting of the Zr phenoxy-imine (Zr–FI) cation and the borate anion. Further, a number of different structures for ‘Cation & Monomer’, ‘Ion-Pair’, and ‘Ion-Pair & Monomer’ systems have also been studied. The obtained preferred structures of these systems indicate the formation of an octahedral geometry around the Zr-atom. In addition, the counter anion (CA) is preferably located on trans to the Me group of the cation. This allows more space for ethylene insertion to the active Zr-C center, leading to high ethylene polymerization activity. Furthermore, from the calculated interaction energy, we have found weaker interaction between the Zr–FI cation and the CA than in the zirconocene catalysts, making the ion separation easier and facilitating the monomer coordination to the metal. We also investigated the electronic characteristics of the cation–anion interactions and have shown that (i) the molecular orbital interaction, (ii) the charge transfer between the cation and the anion, and (iii) the non-covalent bond interaction are also crucial factors in determining the ion-pair structure. In conclusion, the usefulness and necessity of QM investigation of the ion-pair structures have become evident. Therefore, we assert that while studying the reactivity of catalysts based on their geometric structures, today, one must model at least the ion-pair structure in the QM calculations. Finally, we touch on the brand-new study using the Red Moon simulation, which would become a new possible computational molecular technology (CMT), with the help of thorough research using the QM calculations, an established CMT.
• June 24, 2025
  Carmen Barrientos, Miguel Sanz-Novo, Clara Isabel Sánchez, Antonio Largo, Pilar Redondo
  
  Phosphorus is a crucial biogenic element, yet its astrochemical role remains poorly understood due to its low cosmic abundance and the limited number of detected P-containing molecules in the interstellar medium. Given its significance for prebiotic chemistry, PCO-bearing molecules, such as the phosphorus analogs of isocyanates, are promising candidates for laboratory and interstellar studies. Herein, we present a comprehensive theoretical study on the isomeric landscape of the C 2 H 3 PO system, identifying and characterizing 24 low-lying isomers through high-level quantum chemical calculations. The study employs double-hybrid DFT and coupled-cluster methods to refine energy values and structural parameters, while topological analysis of electronic density characterizes chemical bonding. Vinylphosphinidene oxide (CH 2 CHPO) emerges as the most stable isomer, followed by methylphosphaketene (CH 3 PCO), with oxygen-bound structures playing a crucial role in stability. Comparisons with the C 2 H 3 NO system reveal structural parallels, reinforcing the importance of oxygen-bound species. Cyclic structures were also explored, with three- and four-membered P- and O-heterocycles identified, although they are generally less stable than open-chain isomers. These results provide insights into the chemical behavior and stability of C 2 H 3 PO isomers, which could help future spectroscopic studies and detection efforts in the interstellar medium.
• June 23, 2025
  Germain Esquivel-Hernández, Mario Villalobos-Forbes, Andrés Abarca-Herrera, Emanuel Montealegre-Viales, Rolando Sánchez-Gutiérrez
  
  Breath research has demonstrated that mammals, including humans, produce methane (CH 4 ) due to microbial activity in the gastrointestinal tract under anoxic conditions. Overall, humans are classified as methane producers if they exhale methane concentrations at least 1 ppmv higher than the environmental level. Here, we present the first measurements of CH 4 concentration and its carbon stable isotope composition (δ 13 C-CH 4 ) in the breath of Costa Rican individuals. Samples were collected from a total of 51 volunteers aged between 5 and 72 years, using Tedlar bags, and analyzed using laser spectroscopy. We found that 56 % and 62 % of female (N = 14) and male (N = 16) individuals, respectively, can be considered as methane producers and emitted CH 4 concentrations up to 37.9 ppmv with δ 13 C-CH 4 values up to −75.0 ‰. The δ 13 C-CH 4 values also confirmed that the exhaled methane was produced by all the individuals evaluated. Despite our data being preliminary, our work can be useful for future breath studies in Latin American populations that incorporate isotopic techniques (e.g., laser spectroscopy and isotope ratio mass spectrometry) and consider how dietary factors or intestinal microbiota may influence levels of methane emission among different age groups .
• June 20, 2025
  Suganya Josephine Gali Anthoni, Rubesh Ashok Kumar Selva Kumar, Vasvini Mary Devaraj, Prathap Kumar Mani, Sivasamy Arumugam
  
  Endocrine disruptors are a broad area of concern and is a threat to humanity when present in the environment. With the rise of industrialization and globalization, there has been an increase in the release of endocrine-disrupting agents such as phenolics and phthalates into the environment. This has made it a challenging task for research groups worldwide to remove these agents from water. An herbicide 2,4-dichlorophenoxy acetic acid has been chosen as the target for degradation which is used commonly for the control of weeds with broad leaf in the fields. These materials get into the aquatic system by water run-off during rain and percolate into the soil (LD 50–639 mg/kg to 1,646 mg/kg). Hence, in this study, we have employed nitrogen-doped ZnO nano-bundles for a visible light induced photocatalytic degradation of 2,4-D. The Nano Janue-like N-doped ZnO bundles (NZnO) were prepared and analyzed by various characterization techniques. The NZnO nano janue bundles were found to be in an arranged structure (particle size – 10–12 nm, band gap energy – 3.01 eV). The photocatalytic removal studies were conducted with an optimum catalytic dosage of 10 mg/10 mL. The kinetics were conducted for the different concentrations of 2,4-D (10–25 ppm). The kinetic rate constant was calculated as 5.64 to 2.75 × 10 −3 min −1 , the reaction followed a pseudo-first order kinetics. The COD removal was found to be 93.75 % for 10 ppm 2,4-D. This study paves the way for employing NZnO nano janue bundles as photocatalysts for environmental remediation under visible light irradiation.
• June 20, 2025
  Brian F. Yates
  
  Density functional theory is used to explore the geometries and properties of 55 heterocyclic carbenes containing N, P, As, Sb, Bi, O, S, Se, Te and Po. Planar and non-planar structures have been systematically evaluated and a variety of measures (including Wiberg bond indices, orbital occupancies, HOMO–LUMO gaps, proton affinities, J( 13 C– 1 H) coupling constants and isodesmic reaction energies) have been considered for all systems. The main conclusions are that the heavier heteroatoms can be effective π-donors towards the carbene carbon if planarity can be attained, and that the cost of attaining this planarity is actually quite low for the majority of the heterocyclic carbenes considered.
• June 19, 2025
  Ángel Martín Pendás, Julia Contreras-García
  
  The integration of quantum theory (QT) into chemistry has significantly enhanced computational accuracy, yet challenges remain in translating quantum mechanical results into intuitive chemical concepts. Traditional atomic and molecular models, while empirically effective, lack direct representation in Hilbert space, leading to ambiguities in chemical interpretation. Here, we present a summary of topological methods as a bridge between QT and chemical reasoning, focusing on the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF). These approaches provide rigorous frameworks for defining atomic and bonding regions, enabling additive decompositions of quantum mechanical observables. By analyzing critical points of the electron density and other scalar fields, we demonstrate how the QTAIM and the ELF offer complementary insights into molecular bonding. As a case study, we examine the electronic structure of carbon suboxide (C 3 O 2 ), revealing that a combined QTAIM-ELF approach resolves discrepancies between two bonding descriptions.
• June 19, 2025
  Dylan J. Nikkel, Stacey D. Wetmore
  
  The diverse cellular functions of nucleic acids are made possible by enzymes that catalyze cleavage of glycosidic (nucleobase–sugar) and phosphodiester bonds. Despite advancements in experimental biochemical methods, critical information about such enzyme-catalyzed reactions is difficult to obtain from traditional experiments. However, computational quantum mechanical (QM) methods can provide atomic level details of catalytic pathways that are complementary to experimental data. This perspective highlights various QM techniques used to advance our understanding of enzymes that process nucleic acids. First, select DNA glycosylases are discussed to showcase how QM calculations on nucleoside/tide and small molecule complexes uncover roles of active site interactions and the preferred order of reaction steps along DNA repair pathways. Furthermore, the ability of calculations on nucleic acid–enzyme complexes that combine QM methods with molecular mechanics (MM) force fields to challenge traditional views of enzyme function and lead to consensus for mechanistic pathways is illustrated. Subsequently, QM-based studies of select nucleases are discussed to highlight how this methodology can discern the various strategies enzymes use to cleave nucleic acid backbones. Overall, this contribution underscores the value in combining QM-based computational work with experimental studies to uncover enzyme-facilitated nucleic acid chemistry to be harnessed in future medicinal, biotechnological and materials applications.
• June 19, 2025
  Shyamala Ramakrishnappa, Gomathi Devi Lakshmipathi
  
  SnO 2 and Carbon (C), Nitrogen (N) and Sulphur (S) – doped SnO 2 (CNS@SnO 2 ) samples were synthesized via a hydrothermal and grinding method respectively. The thiourea was used as precursor for all the three dopant ions whose concentration was varied as 0.03 wt%, 0.06 wt% and 0.09 wt%. PXRD results confirm the replacement of high density oxygen atom by low density C and N atoms. UV–vis spectroscopy confirms the incorporation of C, N and S dopant ions by the shift in absorption edge towards visible region. The oxidation states of the dopant ions were confirmed as C 2− , N 3− and S 6+ by the X-ray photoelectron spectroscopic technique. The presence of N in the sample was also confirmed by FTIR technique. The optimum dopant concentration was found to be 0.06 wt% of thiourea. The higher value of photocurrent efficiency, photocurrent density and lower value of electrical energy per order confirms the efficiency of CNS@SnO 2 (0.06 wt%) sample due to the favourable function of Fermi energy (E F ) in the SnO 2 lattice.
• June 19, 2025
  Pekka Pyykkö
  The literature on relativistic quantum chemistry is briefly reviewed. The meaning of the main physical terms is qualitatively discussed. The ionization potential and electron affinity of a gold atom are discussed as existing examples on high-accuracy calculations. Very accurate calculations exist for 2-electron atoms. The hyperfine structure in the HD and D 2 molecules was used by Pachucki et al., to obtain an improved deuteron quadrupole moment, Q . The remaining, so far excluded, physical contributions are briefly listed. A short answer to the title question is: ‘Probably yes’. Finally, a comment is made on the possible connection, or lack of one, between parity non-conservation and the handedness of life.
• June 18, 2025
  Milena Jiménez-Gutiérrez, Sebastián Camacho-Marín, Alejandra Muñoz-González, María Viñas, Andrea Irías-Mata, Patricia Esquivel
  
  Coffee beverages are consumed worldwide and produce considerable quantities of by-products from industrial processing every year. The present study identified 20 bioactive compounds in fresh coffee ( Coffea arabica L.) husk and mucilage extracts from industrial processing. Ultra-high performance liquid chromatography coupled with diode array detection and triple quadrupole mass spectrometer (UHPLC-DAD-TQ/MS) was used for the profile of phytochemicals. Using ethanol (EtOH) as a green solvent, the extraction efficiency was compared with acetone and methanol (MeOH). Higher concentrations of Hydroxybenzoic Compounds (HBC) were found in husk than in mucilage and can be efficiently extracted with EtOH at 70, 80 and 90 %, with no significant differences with MeOH and acetone. Vanillic acid can be efficiently extracted from husk when 80 and 90 % EtOH is used. Rutin, an important non-anthocyanin Flavonoid Compound (FC) due to its health benefits, can be extracted at all concentrations of EtOH with equal results compared to acetone and MeOH. Ethanol seems to be a promissory ¨green¨ solvent for extracting phenolic compounds, achieving similar extraction yields when compared to acetone and MeOH. The coffee husk and mucilage extracts could be used in the food, pharmaceutical and other industries.
• June 17, 2025
  Ganapaty Manickavasagam, Mardiana Saaid, Wen-Da Oh
  
  Hydrochar-based catalysts (HBCs) are one example of carbon-based catalysts and four forms of hydrochar-based catalysts have been reported in environmental remediation, including pristine hydrochar (HC), heteroatom-doped hydrochar (HA-HC), metal-doped hydrochar (M-HC), and metal-heteroatom co-doped hydrochar (M-HA-HC). However, research on HBCs and their catalytic performance in advanced oxidation processes remains limited and this is attributed to low specific surface area and poor porosity, low aromatization and carbonization degrees, and inadequacy of literature on its production methods for enhanced advanced oxidation processes (AOPs). Herein, we aimed to discuss the activation mechanisms of the selected oxidants ( i.e. , peroxymonosulfate (PMS), peroxydisulfate (PDS), ozone (O 3 ), and hydrogen peroxide (H 2 O 2 )) by different HBCs, characteristics of emerging pollutants, and synthesis conditions ( i.e. , biomass type, temperature and residence time, reaction solvent, in situ air stream, post-treatment, and external dopants) that influence the desirable properties of catalysts, comprehensively highlighting their enhanced potential as effective activators for AOPs-based wastewater treatment.
• June 16, 2025
  Fabien Barrois, Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel
  
  We report a local description of extended aromatic systems using Clar formalism embedded in Valence Bond-like calculations. We disclose a new implementation of our HuLiS (Hückel/Lewis) program that considers blocks of electrons in addition to bonds and lone pairs/radical centers. The method is based on the Hückel approximation for both the empirical hamiltonian and the atomic orbital orthogonality constraint.
• June 13, 2025
  Shaimaa Mohsen Essa, Wisam Hindawi Hoidy, Aseel M. Aljeboree, Ali Mohsen Essa
  
  An innovative ligand NTADBrP was employed for the first time in spectrophotometric methods for the simultaneous determination of Fe(III) and Ni(II) ions. Fe(III) and Ni(II) ions were complexed as NTADBrP complexes and the maximum absorption was observed at 615 nm and 642 nm for Fe(III) and Ni(II) respectively. The linear ranges of Beer’s law for Fe(III) and Ni(II) were 2–50 ppm and 1–40 ppm respectively. The molar absorptivity of the complexes was 5.661 × 10 4 L mol −1 cm −1 and 4.707 × 10 4 L mol −1 cm −1 for Fe(III) and Ni(II) respectively. The reproducibility of the method for Fe(III) and Ni(II) showed good precision (RSD = 1.42 % and 1.10 % at 20 ppm) as well as accuracy (recovery = 99.0 %, 98.96 %). For the best concentration of the reagent (3.0 × 10 −4 M), the optimal pH for Fe(III) was 4, and 6 for Ni(II). Various metal ions were tested for their potential interference (Cr 3+ , Cu 2+ , Co 2+ , Hg 2+ , Pb 2+ , and Cd 2+ ) and found effectively masked by suitable masking agents. The method was applied successfully to the determination of iron in pharmaceutical samples using other standard methods for comparison. In addition, significant antioxidant activity against oxidative attack on plasmid DNA showed by NTADBrP.
• June 13, 2025
  Yue-Yang Liu, Zhi-Min Lv, Shang-Bo Yu, Jia Tian, Zhan-Ting Li
  
  Water-soluble flexible organic frameworks (FOFs) can be constructed from multi-topic cationic, anionic or neutral, hydrophilic components through the quantitative formation of dynamic hydrazone or disulfide bond. FOFs have been revealed to possess intrinsic porosity, hydrophobic interior, and controllable nano-sizes. They function well as homogeneous nano-sponges for including proteins, DNA, residual drugs, such as neuromuscular blocking agents and heparins, and endotoxin. Their nano-sizes endow the frameworks with good ability for intracellular delivery of the included proteins and DNA and for the design of self-delivering prodrugs, while efficient inclusion of residual drugs can be utilized to develop FOF antidotes for inactivating the residual drugs. This review summarizes the design, preparations, characterizations and biofunctions of this family of dynamic covalent polymers.
• June 13, 2025
  Shakunj Rajput, Savita Garg, Rajni Lasyal
  
  A spectrophotometer has been used to research the rate at which glycine amino acids oxidize by hexacyanoferrate (abbreviated as HCF) III ions in an alkaline watery medium, catalyzed by Iridium (III) chloride and has a steady ionic strength of 0.5 mol dm −3 at a temperature of 35 ± 0.1 °C. First-order rate dependency kinetics were identified to govern the reaction’s progression for [HCF(III)], [OH] − , and [IrCl 3 ]. The rate of reaction decreases as the amino acid concentration rise, according to our findings. Ionic strength of reaction mixture has a beneficial effect on reaction rate. The reaction was observed at four distinct temperatures in order to assess additional activation parameters. Amino acid: HCF (III) = 1:2 is the reaction’s stoichiometry. Glyoxylic acid was discovered as the reaction’s oxidation product using TLC spectroscopy and an organic solvent technique. A suitable mechanism could account for all of the experimental results. It is believed that iridium trichloride and substrate (abbreviated) create a complex as the reaction progresses. To validate the results an established rate law is used.
• June 11, 2025
  Wendy Villalobos-González, Ronald Sánchez-Brenes, Yulieth Paniagua-Alvarado, Eduard Rios-Badilla, Jacqueline Herrera-Nuñez
  
  Increased interest in waste valorization underscores the potential of biowaste (BW) from small-scale food establishments as a resource within the circular economy. This study aimed to characterize the physicochemical properties of BW generated by three small restaurants in Costa Rica to evaluate its suitability for value-added applications. Eighteen samples from each restaurant were randomly collected, processed, and analyzed for moisture, fiber, starch, protein, calorific value, and other properties following standardized laboratory protocols. Statistical analysis, including ANOVA, was applied to identify significant differences between the waste profiles of the establishments. The results demonstrated variability in BW composition, with significant differences in fiber, starch, and carbohydrate content across the three locations, likely due to differences in menu offerings and food preparation practices. High fiber and carbohydrate content in certain samples indicated their potential for bio-based material production and energy recovery applications. The study concluded that BW from small restaurants presents valuable opportunities for integration into sustainable waste management systems, supporting Costa Rica’s initiatives toward circular economy practices and environmental sustainability. These findings underscore the importance of tailored waste valorization strategies that align with the unique waste profiles of small food service establishments.
• June 5, 2025
  Tobias Klein, Chathura J. Kankanamge, Thomas M. Koller, Michael H. Rausch, Andreas P. Fröba, Marc J. Assael, William A. Wakeham, Gabriela Guevara-Carrion, Jadran Vrabec
  
  This work summarizes the fundamentals of the description of molecular diffusion in liquid and gaseous non-electrolyte and electrolyte systems at constant temperature and pressure and in the absence of external fields. On the basis of Fick’s law and the theory of Maxwell and Stefan, the description of diffusive fluxes in commonly used reference frames and a recommendation for the terminology of the associated diffusion coefficients are given. For non-electrolyte systems, the corresponding equations for the diffusive fluxes are outlined for a general n -component mixture and are explicitly stated for binary and ternary mixtures. Additionally, the transformation of the component order is discussed for a general n -component mixture. For electrolyte mixtures, explicit equations for the diffusive fluxes are stated for binary mixtures consisting of a molecular solvent and a dissolved electrolyte component and binary mixtures consisting of two electrolyte components sharing a common ion. Furthermore, explicit equations for the diffusive fluxes are given for ternary systems consisting of one electrolyte component dissolved in two non-electrolyte solvents. For all the aforementioned systems, transformations of the diffusion coefficients between commonly used reference frames are included.
• June 5, 2025
  Ilya Kuselman, Tamar Gadrich, Francesca R. Pennecchi, D. Brynn Hibbert, Anastasia A. Semenova, Angelique Botha
  This Guide is intended for harmonization of interlaboratory comparisons of categorical − nominal (qualitative, i.e., non-quantitative) and ordinal (semi-quantitative) − characteristics of a substance, material, or object. It provides guidance for application of relevant methods of mathematical statistics for design of such interlaboratory comparisons and analysis of the obtained data, when the methods developed for continuous quantitative values (e.g., ANOVA − analysis of variance) cannot be used without violation of their basic assumptions. The proposed approach employs recently-developed two-way nominal analysis of variation CATANOVA and two-way ordinal analysis of variation ORDANOVA. The Guide also addresses correlation between the categorical characteristics, as well as correlation between these characteristics and the chemical composition of the material or object. A multisensory quality index of a product, combining information on its categorical characteristics, is detailed. It allows for comparison of the quality of the same material produced by different producers. The examples provided in the Guide are from the fields of macroscopic examination of weld imperfections, comparison of odor intensity of drinking water, and comparison of sensory (ordinal) characteristics of a sausage. A corresponding calculation tool with an Excel spreadsheet including macros, and programs written in the R environment, are available in the specified references.
• June 3, 2025
  H. Bernhard Schlegel
  
  Quantum mechanics is central to our understanding of chemistry both qualitatively and quantitatively. Modern electronic structure calculations can yield energies and structures of small to medium size molecules to chemical accuracy, thereby providing a computational model for chemistry. A potential energy surface describes the energy of a molecule as a function of its geometric parameters. The features of potential energy surfaces provide the connections between quantum mechanics and the traditional chemical concepts such as structure, bonding and reactivity. This brief perspective presents an overview of tools for exploring potential energy surfaces such as optimizing equilibrium geometries, finding transition states, following reaction paths and simulating molecular dynamics.
• May 27, 2025
  Chaitra N.T., Sasmita Sabat
  
  Chlorpyrifos strikes out as an extensively utilized organophosphorus insecticide, certified for its neurotoxic properties that have been embroiled in the etiology of Parkinson’s disease, highlighting the imperativeness of constructive degradation strategies. While bioremediation approaches have been explored for the metabolism of chlorpyrifos, there remains a pronounced void in apprehending its degradation via the human gut microbiome. This study addresses this considerable shortfall by scrutinizing the degradative proficiency of Ralstonia pickettii and Escherichia coli, leveraging CellDesigner Ver. 4.4 for the development of gene-regulatory and biochemical pathways. Pathway construction was succeeded by the ascertainment of rate equation employing SBML squeezer 2.1, aiming to elucidate the biochemical and physiological metabolism of chlorpyrifos across various compartments within the human system. Experimental results demonstrated a conspicuous reduction in chlorpyrifos concentration, alongside its metabolites TCP and DETP, over time, facilitated by the action of tcpA, dhpJ, pdeA, and phoA genes derived from the microbial community. These findings stipulate that human gut microbes endow a substantial capability for the degradation of chlorpyrifos and its metabolites, thus promoting the goal of positioning the human gut microbiome as a biomarker to investigate the bioaccumulation dynamics of pesticides within the body and their potential relationship with Parkinson’s disease.
• May 26, 2025
  Ian H. Williams
  
  Many organic reaction mechanisms are complex and may involve both multiple steps in series and multiple pathways in parallel. Consequently, for many reactions occurring in condensed media (including enzyme-catalyzed reactions) there is no single rate-determining step associated with a unique transition state (TS): in general, any ‘transition-state structure’ derived from experimental kinetics investigations of a complex mechanism is an average corresponding to a virtual TS. Computational simulation is now capable of yielding valuable insight, complementary to experiment, for minima and saddle points on potential-energy surfaces, corresponding to intermediates and TSs on Gibbs-energy surfaces for complex reactions with multiple TSs in parallel or in series. For a reaction with multiple steps in series, the apparent Gibbs energy of activation (corresponding with a virtual TS) is a sum of terms, one for each contributing real TS j ; the kinetic significance w j of each is given by exp(Δ ‡ G j /RT)/exp(Δ ‡ G app /RT). An analogous expression applies to the kinetics of reaction steps in parallel, except that each Gibbs energy is preceded by a minus sign, and the contribution w i of each real TS to Δ ‡ G app is its Boltzmann weighting, and the mole fraction of the lowest-energy reactant conformer must be factored in. Examples of both types of reaction are discussed to illustrate the concept of the virtual TS.
• May 26, 2025
  Mario Barbatti
  
  For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which computational chemistry successfully predicted molecular structures, reaction mechanisms, and material properties before experimental confirmation. By spanning fields such as bioinorganic chemistry, materials science, catalysis, and quantum transport, these case studies illustrate how quantum chemical methods have become essential for multidisciplinary molecular sciences. The impact of theoretical predictions across disciplines shows the indispensable role of computational chemistry in guiding experiments and driving scientific discovery.
• May 23, 2025
  Sasanka A. Yakandawala, Sameera R. Gunatilake, Marco Buongiorno Nardelli, S. Harshadewa Gunawardena, Laalitha S. I. Liyanage
  
  Biochar (BC) is a highly porous carbonaceous material with excellent adsorbent properties. The surface properties of BC can be modified to enhance the efficiency of adsorption of specific compounds. However, experimental studies into the adsorbate – adsorbent interactions remain tedious, expensive and time-consuming. Several in-silico studies into these interactions are available using graphitic models and single molecules. In this work computational modelling of amorphous BC in its natural form is done using an amorphous BC model developed through pyrolysis-quenching of graphite. Classical molecular dynamics with a ReaxFF interatomic potential is used to computationally develop the amorphous BC model. The resulting structure was then validated visually, through simulated TEM as well as by analyzing the calculated FTIR spectrum of the model, while the amorphicity was established by a 3D Radial Distribution Function of the carbon skeleton. The in-silico BC model was deemed to be an accurate representation of amorphous BC. The amorphous BC structure that we have developed in this study is a very close representation of the BC found in nature and hence the adsorption studies that were subsequently carried out is also more accurate than existing studies on the adsorption of various chemical species onto BC.
• May 23, 2025
  Isaac Peña-Romero, Isaac F. Céspedes-Camacho, Karla Ramírez-Gualito, Karla Salas-Arias, Fabián Villalta-Romero
  
  The polyphenol profiles of strawberry leaves ( Fragaria × ananassa cvs. Marisol and Festival), cultivated in the tropical highlands of Costa Rica, were analyzed using high-field (750 MHz) and benchtop (60 MHz) Nuclear Magnetic Resonance (NMR) spectroscopy. Soluble and insoluble fractions were examined, revealing differences in the aromatic (6.0–8.0 ppm) and sugar (3.0–5.5 ppm) regions. High-field NMR provided sharper, more resolved signals, allowing for the identification of glycosylated polyphenols, flavonoids, and phenolic acids. Marisol exhibited a higher diversity and intensity of glycosylated polyphenols compared to Festival. In the insoluble fractions, both cultivars showed a unique peak at 2.0 ppm, absent in the soluble fractions, likely corresponding to lipids or matrix-bound compounds. The benchtop NMR spectra, though lower in resolution, confirmed key spectral patterns and cultivar differences. This study demonstrates the complementary use of high- and low-field NMR for polyphenol profiling and highlights the potential of strawberry leaves as a valuable source of bioactive compounds, contributing to the understanding of underutilized plant materials and their applications in health-related fields.
• May 23, 2025
  Kalmangi Chandrakumara, Byrandahalli Ramanjineya Archana, Kamanur Muralimohan
  
  Honey bees, essential pollinators for a wide range of important crops, are currently at risk from exposure to neonicotinoid insecticides. In this study we assessed the impact of two most commonly used neonicotinoid insecticides namely imidacloprid and thiamethoxam on honey bee, Apis cerana through controlled feeding experiment at doses of 15 ng/bee, 30 ng/bee, 60 ng/bee and 120 ng/bee. Mortality was recorded at 4, 8, 18, 24 and 48 h after exposure to insecticides. At 24 h, imidacloprid and thiamethoxam @ 60 ng/bee caused 43.75 and 72.50 % mortality, respectively. After 18 h of exposure to 120 ng/bee of imidacloprid and thiamethoxam, mortality rates reached 82.5 % and 87.5 %, respectively. Significant, dose-dependent effects of imidacloprid and thiamethoxam on bee mortality were observed over time, with the highest concentrations (120 ng/bee and 60 ng/bee) producing the most pronounced effects. Furthermore, prolonged exposure to lower doses (15 ng/bee and 30 ng/bee) induced adverse effects such as trembling and impaired coordination in bees. Overall, the differences in toxicity between imidacloprid and thiamethoxam were largely non-significant across doses and exposure durations. Field studies on foraging activity suggested that imidacloprid can negatively impact honey bee foraging behavior. Three days after exposure to sucrose spiked with imidacloprid at 0.28 mg/kg, foraging activity dropped from 62.67 bees per 10 min before treatment to 6.76 bees per 10 min. These findings emphasize the importance of addressing the harmful effects of neonicotinoids on honey bees, which impact both their behavior and survival, particularly with prolonged exposure.
• May 23, 2025
  Sabeen Arshad, Aneela Maalik, Wajid Rehman, Yousaf Khan, Liaqat Rasheed, Ashwag S. Alanazi, Mohamed Hefnawy, Ajaz Hussain, Safia Begum, Muhammad Yar, Khurshid Ayub
  
  There is an increasing prevalence of diabetes mellitus throughout the world, and new compounds are necessary to combat this. The currently available antidiabetic therapies are long-term complicated and side effect-prone, and this has led to a demand for more affordable and more effective methods of tackling diabetes. Research is focused on finding alternative medicinal remedies with significant antidiabetic efficacy as well as low adverse effects. In this research work, we have focused our efforts to synthesize a series of indazole-based 2,4-dihydro-3 H -1,2,4-triazole-3-thone derivatives ( 1-17 ) and evaluated their antidiabetic properties. In addition, the precise structures of the synthesized derivatives were confirmed with the help of various spectroscopic techniques including 1 H NMR, 13 C NMR, and HRMS. To find the antidiabetic potentials of the synthesized compounds, in vitro α -glucosidase and α -amylase inhibitory activities were characterized using acarbose as the reference standard. From structure–activity (SAR) analysis, it was confirmed that any variation found in inhibitory activities of both α -amylase and α -glucosidase enzymes was due to the different substitution patterns of the substituent(s) at variable positions on the phenyl ring. The results of the antidiabetic assay were very encouraging and showed moderate to good inhibitory potentials with IC 50 values of for α -glucosidase (3.42 ± 1.43 μM to 29.34 ± 0.79 μM) and α -amylase (3.44 ± 0.18 μM to 31.77 ± 0.90 μM), respectively. The obtained results were compared to those of the standard acarbose drug (IC 50 = 10.30 ± 0.20 μM for α -amylase and IC 50 = 9.80 ± 0.20 μM for α -glucosidase). Specifically, among the synthesized analogs, seven compounds ( 1, 5, 6, 8, 11,15 , and 16 ) demonstrated superior inhibitory activity, surpassing acarbose with IC 50 values ranging from for α -glucosidase and for α -amylase respectively. The outcome was further corroborated using in silico techniques, leading to the elucidation of plausible inhibition and metabolism mechanisms. These findings reveal that triazole-containing bis-hydrazones act as α -glucosidase and α -amylase inhibitors, which help develop novel therapeutics for treating type-II diabetes mellitus and can act as lead molecules in drug discovery as potential antidiabetic agents.
• May 23, 2025
  Manuel F. Ruiz-López
  
  Calculating the wave function and the properties of a molecule in solution is a common procedure today that can be performed with a variety of methods. However, the study of solvated systems did not begin with the establishment of the Schrodinger equation in 1926 and the development of the first methods in computational chemistry. In fact, it took until 1973 to see the first self-consistent field equations that included the electrostatic potential of the solvent. It took another two decades for computational methods and solvent models to become consolidated, with an explosion of applications in the 1990s. This article briefly describes that fascinating story.
• May 23, 2025
  Harishankar Sunilkumar, Haripriya R. Venpalackal, Aswathy S. Nair, Rani V. Sivasankarapillai, Emmanuel Simon, Supriya Radhakrishnan
  
  The synthesis of nanoparticles (NPs) has gained prominence due to their distinct properties and wide-ranging applications. Among various methods, green synthesis stands out for its environmentally friendly approach. This study investigates the green synthesis of silver nanoparticles (AgNPs) using the aqueous extract of Umbrella plant flowers ( Schefflera actinophylla ). Phytochemical analysis of the extract identified the presence of alkaloids, terpenoids, saponins, resins, carbohydrates, and phenols. Silver nanoparticles were synthesized using a 0.1 M AgNO 3 solution and monitored through UV-visible spectroscopy, which revealed an absorption peak at 370 nm. Characterization through infrared (FTIR) spectroscopy, Field Emission Scanning Electron Microscopy (FE-SEM), Dynamic Light Scattering (DLS), and Zeta potential measurements indicated an average particle size of 8.9 nm and a zeta potential of −8.8 mV. FE-SEM images showed nanoparticles in various shapes. The AgNPs exhibited significant antimicrobial activity against common bacteria such as Staphylococcus aureus , Bacillus subtilis , Pseudomonas aeruginosa , and Escherichia coli , as well as fungi including Aspergillus niger and Candida albicans . Furthermore, the nanoparticles displayed notable antioxidant activity with an IC 50 value of 37.025 μg/ml. This study highlights the benefits of using plant-based methods for nanoparticle synthesis, offering an eco-friendly alternative to conventional chemical processes, thus reducing pollution and mitigating antibiotic resistance in microbes.
• May 23, 2025
  Jia-Qi Wu, Ye Liu, Xue-Qing Gong
  
  The development of robust machine learning models to assist the prediction and optimization of homogeneously catalyzed reactions has attracted wide interests. In this work, we propose a workflow to estimate the linear to branched ratio of the products in hydroformylation reactions using a stacking ensemble method that integrates Random Forest, eXtreme Gradient Boosting, and Light Gradient Boosting Machine algorithms, leveraging physicochemically significant features from small-batch experimental data. The stacking model achieves superior performance with R 2 and Root Mean Square Error values of 0.918 and 0.078, respectively. Moreover, the SHapley Additive exPlanations analysis and density functional theory calculations reveal the significant impact of the gap values between the highest occupied molecular orbital and lowest unoccupied molecular orbital of alkenes on the regioselectivity of hydroformylation reactions, indicating that larger gap values tend to result in a higher proportion of the linear products. This study illustrates that the combination of physicochemically significant features and interpretable ensemble models can serve as a useful strategy for predicting regioselectivity in homogeneously catalyzed reactions.
• May 22, 2025
  Kamaladdeen Abdullahi, Ahmad Faiz Abdul Latip, Rohana Adnan
  
  The creation of stable and cost-effective materials for industrial use is a key challenge in contemporary materials science. The ideal materials should possess high stability, be environmentally friendly, simple to produce, and allow for repeatable synthesis. Zinc-neodymium layered double hydroxides (LDH) meet many of these criteria and show promise for applications in luminescence. This study focuses on synthesizing a novel ZnNd-LDH using the coprecipitation method to explore its luminescent properties. Characterization techniques such as X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), Brunauer-Emmett-Teller (BET) analysis, and fluorescence spectroscopy were employed. XRD analysis confirmed the successful intercalation of Nd 3+ ions, evidenced by increased interlayer spacing of 0.2473 nm and the observed Miller indices value of (101) aligning with the hexagonal Nd 3+ crystal lattice. FTIR spectra showed peaks at 454, 673, and 819 cm −1 , indicative of Zn–O and Nd–O stretching, confirming the formation of ZnNd-LDH. SEM analysis revealed the material’s hexagonal symmetry and high crystallinity, with agglomerated flaky particles. BET analysis determined a surface area of 29.45 m 2 /g, suggesting a significant adsorption capacity. Fluorescence spectroscopy showed a strong emission peak at 280 nm when excited within a 200–500 nm range, demonstrating a wide bandgap of 4.43 eV, attributed to the incorporation of Nd 3+ . These findings indicate the potential of ZnNd-LDHs for applications in optoelectronic devices and luminescent materials.
• May 22, 2025
  Katherine Gómez-Pérez, Sharlyn Sánchez-Murillo, Cinthia Sandí-Bolaños, Maude Chegnimonhan, Víctor M. Jiménez, María Vinas, Andrea Irías-Mata
  
  (Poly)phenol from tropical fruits have attracted attention for their antioxidant and antimicrobial properties, offering potential solutions to food safety risks posed by microorganisms and mycotoxins. Using a validated and streamlined ultra high-performance liquid chromatography coupled to diode array and tandem mass spectrometry with electrospray ionization (UHPLC-DAD-ESI-MS/MS) protocol, targeted (poly)phenol with antimicrobial and antimycotoxin potential were analyzed in six tropical fruits ( Annona muricata , Anacardium occidentale , Byrsonima crassifolia , Elaeis guineensis , Hylocereus costaricensis , and Spondias purpurea ). The (poly)phenol-rich extracts of the most promising ones according to their total (poly)phenol content, namely A. occidentale , B. crassifolia , and H. costaricensis , were further evaluated for their antifungal and antimycotoxin activities. Bioassays revealed antifungal activity against Fusarium verticillioides and inhibition of fumonisin B1 (FB 1 ) accumulation. When applied to maize and rice grains, these extracts provided protection, although efficacy decreased over time (after 45 days), likely due to (poly)phenol degradation. The antifungal and antimycotoxin effects may be attributed to the combined action of multiple (poly)phenol, which are abundant in these fruits.
• May 22, 2025
  Nasori Nasori, Vinda Zakiyatuz Zulfa, Ulya Farahdina, Rini Khamimatul Ula
  
  A novel sensor has been developed for albumin recognition, using a Chitosan polymer film printed on the surface of ITO/Ag electrode. The electrode was fabricated through the deposition of an Ag film onto the ITO surface. Subsequently, MIP film was synthesized through Chitosan polymerization and cross-linked using glutaraldehyde. This polymer was used because it is more environmentally friendly and biocompatible. The formation of albumin binding sites on the MIP makes this sensor selective against other molecules. Meanwhile, Cyclic Voltammetry (CV) and Electric Impedance Spectroscopy (EIS) were used to analyze the performance of the sensor against albumin presence. Under optimal conditions, the ITO/Ag/MIP sensor showed high sensitivity with a value of 57.6 μA mM −1 cm −1 and 47,100 Ω mM −1 cm −1 for CV and EIS measurements. There was only a slight difference in sensitivity values, indicating that the electrode could be used in real serum. In addition, the limit of detection (LOD) was found to be very low at 7.00 × 10 −19 g dl −1 in the concentration range of 10 −19 to 10 −1 g/dl. The influence of other molecules was also investigated, and the sensor showed high selectivity, reproducibility, and stability. Moreover, molecular simulations show that the combination of hydrophobic and covalent interactions ensures that the MIP composition has the stability necessary for high sensitivity and the flexibility required for albumin binding.
• May 22, 2025
  José Pablo Sibaja-Brenes, Rosa Alfaro-Solís, Maria Martínez-Cruz, Ian Godfrey, Akihiko Terada, Alejandro Rodríguez, Geoffroy Avard, Guillermo E. Alvarado-Induni
  
  Poás Volcano is a complex stratovolcano in Costa Rica’s Central Mountain Range and hosts acidic volcanic lakes. This study uses Unmanned Aerial Vehicles (UAV) to monitor the physicochemical characteristics of the hyperacid crater lake. Sampling was conducted in January and May of 2024, using a DJI Matrice 600 Pro equipped with a water collection system. The results showed extremely low pH values (as low as −1.04), high temperatures (up to 64 °C), and high concentrations of sulfate (134 877 ppm) and chloride (88 434 ppm), highlighting the influence of volcanic activity on the chemical composition of the hyperacid lake water. Sampling was marked by a decrease in rainfall patterns during the dry season and a reduction in the lake’s water volume, indicating a high evaporation rate and the release of gases and ash. The SO 4 2− /Cl − ratio was relatively constant, with no increase in activity and that meant that it was safe for tourism, based on the physicochemical characteristics of the hyperacid crater lake.
• May 22, 2025
  Honeymol K. Paulson, Emmanuel Simon, Supriya Radhakrishnan, Denoj Sebastian
  
  Organic pollution of water bodies caused by human activities poses a significant environmental challenge. A promising and sustainable solution to this issue lies in harnessing microorganisms for the bioremediation of contaminated aquatic ecosystems. The present work explores potential of biofilm forming microorganisms as a sustainable solution for pollution control, thereby offering a cost-effective and ecofriendly method to mitigate the harmful effects of organic pollutants in water bodies. In this study, wastewater samples along with sludge, was collected from kitchen sink outlet, to foster biofilm development over a 10-day period. After treatment with pond water and measurement of Biological Oxygen Demand (BOD) reduction, the most efficient biofilm was selected based on BOD values. The selected biofilm exhibited 90 % reduction in BOD. Subsequent experiments revealed substantial BOD reducing capability of one specific bacterial strain (50 % reduction in BOD) which was isolated from the most efficient biofilm. Through biochemical and molecular characterization, the organism was identified as Enterobacter cloacae , specifically designated as E. cloacae honeykp. Qualitative and quantitative assays confirmed biofilm-forming capability of the new isolate. The application of E. cloacae HoneyKP in biofilm-based reactors, biofilters, activated sludge systems, membrane bioreactors etc. holds significant potential in terms if bioremediation of polluted water bodies. By utilizing its biofilm-forming capabilities, this isolate could potentially enhance the degradation of organic pollutants and other toxic compounds, while supporting microbial community resilience. These approaches offer innovative strategies for bioremediation, enabling the efficient treatment of wastewater, restoration of polluted water bodies, and reduction of the environmental impact of anthropogenic contaminants.
• May 6, 2025
  Kavirajaa Pandian Sambasevam, Siti Nor Atika Baharin, Adrina Zulkifli, Muggundha Raoov, Saliza Asman, Ahmad Husaini Mohamed, Tilagam Marimuthu
  
  Cypermethrin (CYP), a widely used pyrethroid insecticide, poses significant risks to human health and aquatic ecosystems due to its extensive application. Despite the advantages of electrochemical sensors, such as simplicity, rapid response, and ease of use, the electrochemically inactive nature of CYP presents a major challenge for direct detection. In this study, a molecularly imprinted polyaniline (MIPANI)-based electrochemical sensor was developed for the sensitive detection of CYP using a label-based approach. A redox probe, potassium ferrocyanide/ferricyanide, was employed to generate signals based on the presence or absence of CYP at the sensor’s electroactive surface, enabling quantitative analysis from aqueous samples. Unlike previous studies relying on one-factor-at-a-time (OFAT) approaches, a two-level factorial design was applied to optimize key parameters. Statistical analysis (ANOVA, R 2 = 0.9956) confirmed the significant influence of these factors, ensuring a robust and reliable sensor performance. The total electrochemically active surface area analysis confirmed that MIP-eluted exhibited the highest active area, outperforming MIP-rebinded and non-imprinted polymer (NIP) forms. The sensor demonstrated a linear response from 0.01 to 0.5 μM, with a low detection limit (LOD) of 70 nM. Additionally, it exhibited good reproducibility and excellent selectivity against common interfering pesticides.
• April 25, 2025
  Olga V. Lagunova, Evgeny G. Chupakhin, Ilya L. Mallphanov
  
  Self-oscillating gels driven by the Belousov-Zhabotinsky reaction represent a novel class of smart materials that exhibit autonomous, reversible, and periodic changes in color and size without the need for external stimuli. Currently, most such gels are based on catalytically active ruthenium complexes, which are not only expensive but also light-sensitive, potentially limiting their practical application. Therefore, the development of self-oscillating gels based on non-ruthenium catalysts is an important task, since there is a need for inexpensive and accessible chemomechanical materials for industrial use. This review presents and summarizes the advancements made in self-oscillating gels based on Fe, Co, and Ce catalysts. Furthermore, it discusses the opportunities, challenges, and future directions in this emerging field.
• April 24, 2025
  Ching Ching Lam, Kendall N. Houk
  
  Computational methods for predicting product ratios in dynamically controlled reactions with shallow intermediates or bifurcating pathways after an ambimodal transition state are reviewed and benchmarked. The range of methods includes molecular dynamics simulations, machine learning-based models and recent advancements in correlational methods, all of which rely on quantum mechanical computations. Together, these approaches form a computational toolbox that enhances the efficiency and effectiveness of exploring reaction selectivity influenced by dynamic effects.
• April 17, 2025
  Bandar R. Alsehli
  This study addresses the growing need to accurately identify trace elements in the environment, an important factor in effective pollution control and protection of public health. The goal was to evaluate and compare the sensitivity, selectivity, and specificity of Gas Chromatography-Mass Spectrometry (GC-MS) and Liquid Chromatography-Mass Spectrometry (LC-MS) of different environmental matrices such as air, water, soil, and wastewater. Controlled laboratory experiments were carried out to assess the effectiveness of both techniques for the detection of polycyclic aromatic hydrocarbons (PAHs), volatile organic compounds (VOCs), chemicals, and pesticides. Results revealed that GC-MS achieved high sensitivity for VOCs in air, with detection limits reaching of 0.1 pg/mL, and for PAHs in water and soil, with detection limits down to 2 pg/g. However, GC-MS performance was reduced in complex matrices like soil due to matrix effects. Conversely, LC-MS excelled in detecting polar and non-volatile compounds, such as pharmaceuticals in wastewater, reaching detection limits down to 0.5 pg/mL, and pesticides in soil, with detection limits down to 2 pg/g, even while contending with challenges like ion suppression. The findings emphasise the need to select an analytical method based on analyte type and matrix complexity to ensure precise detection and reliable results in complex environmental samples. Graphical Abstract
• April 15, 2025
  Miquel Solà, Dariusz W. Szczepanik
  
  To celebrate the International Year of Quantum Science and Technology (IYQ), we discuss how the concept of aromaticity emerges from the postulates of quantum mechanics. Based on this discussion, we analyze the case of cyclo [18]carbon, a molecule that was characterized for the first time in 2019 in a scanning tunneling microscope. From the very beginning, this molecule was classified as an aromatic molecule. In the present work, we challenge this classification and provide arguments to classify this molecule as a non-aromatic species.
• April 11, 2025
  Gloria Florenciano-López, Isabel Romero-Castellón, Alfonso Canales-Martínez, Rosa María Pérez-Pastor, Gloria Víllora-Cano, Gabriel García-Sánchez
  
  In this paper, we describe the synthesis and characterization of iridium (III) half sandwich complexes of stoichiometry [Cp + IrCl 2 L] with Cp + = η 5 -C 5 EtMe 4 ; L = alanine anhydride (I), ortho- (II) and para -aminophenol (III). For comparative purposes, the ionic complex [Cp*IrCl( o -phen)](PF 6 ); Cp* = (η 5 -C 5 Me 5 ) (IV) has been also synthesized and characterized. All the isolated complexes have been characterised by C, H and N elemental analysis; infrared and 1 H nuclear magnetic resonance spectroscopies; 1 H– 1 H COSY; mass spectrometry (ESI/TOF), thermogravimetry and, in the case of (IV), by conductivity measurements. The cytotoxic behaviour of the isolated complexes was studied against HeLa and complexes (III) and (IV) were found to have an IC 50 close to 160–170 μm, quite close to the IC 50 value of cisplatin which was found to be 134.7 μm, indicating that they are good cytotoxic agents. However, complexes (I) and (II) showed IC 50 values above 250 μm indicating their low cytotoxicity.
• April 10, 2025
  Ruvini L. Guniyangodage Dona, Nadeesha P.W. Rathuwadu, Kaveenga R. Koswattage
  
  Polyaniline (PANI) is a promising material for energy storage technologies such as supercapacitors due to its unique properties such as high conductivity, redox activity, excellent environmental stability, low cost, and easy preparation. However, enhancing the charge storage capability of PANI and improving the capacitance of PANI is a challenge. To address this challenge, a novel and facile electrochemical approach to synthesizing the porous PANI is proposed. This approach varies from conventional methods by eliminating the necessity for templates to form pores in the PANI matrix. Pore formation was facilitated using the readily available organic dye, methylene blue (MB). Electrochemical polymerization of PANI was carried out using cyclic voltammetry (CV) within the potential range of 0 V–1.4 V in a 0.1 M H 2 SO 4 electrolyte containing 0.025 M MB. Characteristic redox peaks at approximately 0.5 V, 0.9 V, and 0.2 V confirmed the successful synthesis of PANI. The polymer was electrodeposited onto a stainless-steel (SS) substrate pre-adsorbed with MB and subsequently immersed in ethanol to extract the dye. Porous structures significantly enhance the surface area of the PANI matrix, facilitating rapid ion diffusion and improving charge storage capability. Synthesized material was structurally characterized by the Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), and X-ray diffraction (XRD). FTIR analysis confirmed the deposition of PANI on the electrode substrate. SEM images showed pore structures in the PANI matrix. EDX data showed the presence of elements N and C, confirming the deposition of PANI. The electrochemical characterization of the material was carried out using CV, electrochemical impedance spectroscopy (EIS), and galvanostatic charge-discharge (GCD) technique in 0.5 M H 2 SO 4 electrolyte using a three-electrode configuration to illustrate the electrochemical performance of the material. The CV data showed a significant enhancement in the capacitance of porous PANI to 13 mF cm −2 at the 5 mV/s scan rate compared to the capacitance of PANI of 7.6 mF cm −2 . The capacitive and diffusive contributions quantified using Dunn’s method were 24.8 % and 75.2 % respectively. GCD data showed an energy density of 2.056 μ Wh cm −2 at the power density of 0.034 mW cm −2 and a capacitance retention of 98 % after the 10 cycles. EIS data showed the enhancement of electrochemical performances with less charge transfer resistance for porous PANI. These results concluded the efficacy of the proposed electrochemical synthesis method in enhancing the charge storage capability of PANI for its potential for high-performance supercapacitor applications.
• April 9, 2025
  Nur Fatin Atikah Abdul Mutalib, Azat Seitkhan, Muhammad Bisyrul Hafi Othman, Abdul Qaiyum Ramle, Norliyana Mohd Salleh, Mohd Hafiz Dzarfan Othman, Siti Khadijah Hubadillah, Mohd Riduan Jamalludin, Nur Nabihah Yusof, Mohd Ridhwan Adam
  
  This study investigates the treatment of natural zeolite clinoptilolite (NZC) through acid and base pretreatments, aiming to enhance its adsorption efficiency for methylene blue (MB) dye removal. The results indicate that NZC treated with 3.0 M HCl (hydrochloric acid) exhibits superior MB removal efficiency (93.24 %) compared to 1.0 M NaOH (sodium hydroxide)-treated NZC (91.40 %), accompanied by a higher Brunauer–Emmett–Teller (BET) surface area (135.5002 m 2 /g) in contrast to (43.6059 m 2 /g). The optimized 3.0 M HCl-treated NZC is further functionalized with curcumin, resulting in CUR-HCl-NZC, which demonstrates enhanced MB removal efficiencies of 95.09 % at 45 min and 83.81 % at 90 min, surpassing untreated NZC. The adsorption parameters, including contact time (45 min), adsorbent dosage (0.2 g), and initial dye concentration (25 ppm), are systematically varied to optimize the conditions for CUR-HCl-NZC. Characterization through Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and BET analysis confirm the successful binding of curcumin to HCl-treated NZC, revealing structural and surface modifications. BET analysis shows that the surface area of CUR-HCl-NZC is 100.0382 m 2 /g, indicating changes in porosity due to curcumin modifications. The isotherm analysis identifies the Langmuir isotherm model as the best fit, with a correlation coefficient ( R 2 ) of 0.9996 and adsorption capacity of 41.203 mg/g, suggesting monolayer adsorption dominance. This study establishes CUR-HCl-NZC as an effective, low-cost adsorbent for the removal of MB, offering a promising solution for water purification applications.
• April 8, 2025
  Sofia Benavides-Castellanos, Filiberto Gutiérrez-Gutiérrez, María Guadalupe Lomelí-Ramírez, José Antonio Silva-Guzmán, Israel Hurtado-Díaz, Antonio Bernabé-Antonio, Ricardo Manríquez-González
  
  Wood is one of the most versatile materials, including religious symbols and carved works of art. However, it is a material that is vulnerable to biodeterioration by insects, fungi, and other organisms. Biodeterioration by xylophagous insects is one of the main problems for the conservation of wooden objects; however, control methods are focused on insecticides which can be harmful and toxic to humans and the environment. In this work, the use of zinc oxide nanoparticles obtained by green synthesis with an aqueous extract of agro-industrial waste such as orange peels and zinc nitrate was proposed. It porposes an alternative to the use of toxic substances against the attack of Bostrichidae xylophagous insects of the genus Prostephanus on wood. The results obtained show that the chemical composition of orange peels extract is a good alternative for the green synthesis of zinc oxide nanoparticles. Information obtained from SEM, SEM-EDX and TEM analysis of the material provided agglomerated structural morphology, zinc oxide composition and particle size on the nanometric scale. Preliminary studies of the biocidal activity of zinc oxide nanoparticles alone and in ethanol suspension (1, 3, 5 %) demonstrated the effective protection of broadleaf wood blocks against the attack of the xylophagous insect Brostrichidae of the Prostephanus genus. The biocidal activity increased up to 75 % when zinc oxide nanoparticles were applied directly rather than in ethanolic suspension. Furthermore, the nanoparticles increased water absorption capacity played an important role in removing local moisture from the cavity, which is vital for the insect’s development at the larval stage.
• April 8, 2025
  Zulhan Arif, Sri Sugiarti, Eti Rohaeti, Irmanida Batubara
  
  Heavy metal pollution, such as chromium hexavalent in water, can pose a threat to human health, thus requiring a fast and efficient detection method. This research aims to build an alternative method and validate it through a cellulose triacetate (CTA)-based optode membrane that is selective for Cr(VI). The optode membrane was prepared by mixing CTA, plasticizers, aliquat 336, and selective reagents 1,5-diphenylcarbazide for Cr(VI). The optode membrane was evaluated based on validation parameters. The Cr(VI) optode membrane had average thickness of 0.028 mm, determination coefficient of 0.992 ± 0.003 at a concentration range of 0.02–0.40 mg/L, with a detection limit of 0.006 mg/L and quantitation limit of 0.017 mg/L, RSD for precision 3.03 ± 4.00 × 10 −3 %, an accuracy of 96.10 ± 5.45 %. The optode membrane exhibited good sensitivity, selectivity, and stability with sensitivity 7.8 × 10 6 M −1 cm −1 , selectivity to Fe 3+ −0.037 and Pb 2+ −0.049, stability of colour result %RSD 4.52 %. Application on water samples showed no significant difference between the results of the standard method and the optode membrane method ( α = 0.05). These results confirm that optodes can be used as an alternative method for detecting hexavalent chromium below the regulation of the WHO maximum allowable limit drinking and sanitation water.
• April 8, 2025
  Hanisah Zainal Abidin, Nur Maizatul Azra Mukhtar, Ainorkhilah Mahmood, Nor Aimi Abdul Wahab, Rafidah Zainon, Nurul Syafiqah Roslan, Nur Iwani Nor Izaham, Aishah Zarzali Shah
  
  A high porosity in radiation shielding material led to radiation penetrating, raising the exposure risk for radiation workers, patients, and the public. Thus, this study is designed to observe and evaluate the morphology and structure of a composite material and its porosity. Tin-PDMS-based composite is prepared by dispersing pure tin powder into PDMS polymer liquid at different weight percentages of tin powder, at 10 %, 20 %, 30 %, 40 %, 50 %, and 60 %. It was analysed under Field Emission Scanning Electron Microscopy (FESEM), and energy dispersive X-ray (EDX) and evaluated with ImageJ software. FESEM showed an intact composite structure with low porosity, Fourier Transform Infrared Spectroscopy (FTIR) analysis verified that tin had been successfully incorporated into the PDMS matrix. The material’s compositional integrity was confirmed by EDX analysis, which revealed a progressive increase in tin content along with a decrease in oxygen and silicon concentrations. With 60 % tin filler showing the maximum porosity of 0.34 %, the porosity measurements showed a small rise with increasing tin compositions. 20 % tin powder composite exhibited the highest pore size (0.031 µm), indicating that pore size doesn’t increase with higher metal powder content. Therefore, the novelty of this study lies in the optimisation of tin dispersion within PDMS to achieve an effective balance between attenuation capability and material integrity and to ensure that the composite is compact and can attenuate the radiation beam successfully.
• April 8, 2025
  PhanikumarReddy Satti, Bhaskar Vallamkonda, Shubham Sharma, Vinod
  
  Due to their potential carcinogenic and genotoxic effects on human health, nitrosamine impurities have become a significant concern for regulatory agencies globally. Thus, there is a need for highly sensitive and specific analytical methods capable of detecting trace levels of nitrosamines. Liquid chromatography tandem mass spectrometry (LC-MS/MS) has become the method of choice for identifying and quantifying these impurities due to its unparalleled sensitivity, selectivity, and precision. Regulatory bodies such as the United States Food and Drug Administration, European Medicines Agency, International Council for Harmonisation, and World Health Organization emphasize the importance of addressing nitrosamine hazards, providing updated guidance to manufacturers and applicants. The key objective of this review is to examine recent advancements in LC-MS/MS methods for nitrosamine analysis, focusing on detection limits, precision, accuracy, and matrix effects to ensure highly sensitive and specific detection of these potentially carcinogenic impurities in compliance with global regulatory guidelines.
• March 27, 2025
  Huei Ruey Ong, Wan Mohd Eqhwan Iskandar, Mun Yung Au Yong, Md Maksudur Rahman Khan, Chi Shein Hong, Thai Kiat Ong, Muhammad Khairul Anuar Mohamed, Yifei Shi, Ellie Yi Lih Teo
  
  The global plastic waste management faces significant challenges due to the increasing volume of mixed plastic waste streams. A systematic review of plastic waste separation technologies and characterization methods is essential to enhance recycling efficiency. This study examines separation technologies and quality validation methods for various plastic types through detailed analysis of operational parameters and industrial applications. The investigation focuses on both thermosetting plastics and thermoplastic materials including PP, ABS, PE and PS. The study implements multiple analytical characterization methods including Melt Flow Index (MFI), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR), Thermal Gravimetric Analysis (TGA) and mechanical properties of the material. The findings suggest that systematic separation approaches based on material properties offer the most promising pathway toward sustainable plastic recycling solutions.
• March 25, 2025
  MengNan Wang, Amira Suriaty Yaakop, Si Ling Ng
  
  This study compared the Cu(II) biosorption performance of dried activated sludge (DAS) of different sludge ages (5, 20 and 40 days). The influence of contact time, initial concentration, biosorbent dosage, pH, and sludge age on Cu(II) biosorption onto DAS was investigated. The optimal conditions for biosorption were identified as: 3-h contact time, pH 3–5, 0.1 g DAS dosage, and 100 mg/L initial Cu(II) concentration. The Langmuir isotherm and pseudo-second-order kinetics provided excellent fits to the experimental data. The adsorption capacity decreased with increasing sludge age, with maximum monolayer adsorption capacities of 40.32, 37.04 and 24.27 mg/g for DAS-5, DAS-20 and DAS-40, respectively. Thermodynamic analysis revealed that the Cu(II) biosorption onto DAS was a spontaneous and endothermic physisorption process with an increase in randomness. The Fourier Transform Infrared Spectroscopy analysis indicated the involvement of –OH, –NH, C=O, C–N and nitro and disulfide groups in Cu(II) biosorption. These findings demonstrate the potential of DAS as a cost-effective and sustainable biosorbent for copper removal.
• February 27, 2025
  Han-Wen Tian, Jia-Hong Tian, Xin-Yue Hu, Dong-Sheng Guo
  
  Precise snake venom identification is the prerequisite for clinical treatment, production of antiserum, basic research, and other applications. Unfortunately, it is still a challenging task which mainly originates from their extraordinary complicated protein composition. Differential sensing strategy was applied benefiting from its advantage in discrimination of complex mixtures. Herein, A dual-mode supramolecular fluorescent sensor array based on the heteromultivalent sensing strategy was developed. The heteromultivalent macrocyclic coassemblies with strong and pan-selective binding to proteins were employed to construct sensor units. Fluorescence intensity and anisotropy signals were integrated, which were expected to show multidimensional information of proteins, such as surface groups, protein structures, and molecular weights. Finally, a supramolecular sensor array with the ability of facile, rapid and general species-specific identification and taxonomic classification for snake venom was constructed. The sensor array also demonstrated its advantage in semiquantitative analysis and multi-level identification, suggesting its great potential for practical use.
• February 24, 2025
  Harshaka M. Jans, P.A. Buddhika N. Perumpuli, A.P. Hashini I. Abeysuriya
  Rice bran oil (RBO) is one of the healthiest edible oils in the world is locally underutilized. The current study was conducted to examine the physicochemical, nutritional, functional and sensory properties of RBO extracted from two locally grown rice varieties Bg 300 (white rice bran oil: WRBO) and At 362 (brown rice bran oil: BRBO) and to compare those with commercially available coconut oil (CACO). Saponification value in RBOs varied in the range of 175–176 mg KOH/g. BRBO showed a higher peroxide (3.71 ± 0.80 meq O 2 /kg) and Iodine value (98.38 ± 0.05 g I 2 /100 g) compared to WRBO. Highest oleic acid percentage (45.34 ± 2.65 %) and smoke point (204.6 ± 8.3 °C) was observed in BRBO. Significantly highest potassium (133.10 ± 1.07 mg/kg) and sodium (76.80 ± 0.10 mg/kg) contents were observed in BRBO and CACO respectively. Further, BRBO showed the highest contents of ɤ-oryzanol (1.49 ± 0.04 %), total flavonoid (1.13 ± 7.66 mg QE/g), total phenolic (1.47 ± 1.46 mg GAE/g) and DPPH radical scavenging capacity (1.04 ± 0.07 mmol Trolox/g). As a whole, BRBO from At362 showed acceptable physicochemical, nutritional and functional properties compared to WRBO and CACO proving it as a promising application in local food industry while utilizing rice bran, a by-product in rice milling.
• February 12, 2025
  Isuru Ekanayake, Sanath Rajapakse, Chamara Jayasundera, Chandani Perera
  
  Soil-borne plant pathogens infect plants through soil inoculum, leading to plant diseases that can drastically reduce crop yield and even be associated with illnesses in humans and animals. This research focused on developing an environmentally friendly, affordable, and non-toxic antifungal agent to combat these diseases caused by soil-borne fungi. Magnesium oxide (MgO) nanoparticles, known for their antifungal properties, were incorporated into a pyrolyzed carbon matrix derived from coconut coir dust (Mg-PCC). During the in situ synthesis, clean, dry coconut coir was treated with magnesium nitrate (Mg(NO 3 ) 2 ) and sodium hydroxide (NaOH), followed by pyrolysis at 450 °C for 1 h. The Mg-PCC sample was characterized using powder X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. The antifungal efficacy of Mg-PCC was tested at three different concentrations against the soil-borne fungi Ganoderma sp., Mucor fusiformis , and Aspergillus niger using a mycelial growth inhibition assay. At a concentration of 10,000 μg/ml, Mg-PCC demonstrated the highest antifungal activity. Further evaluation in soil medium revealed that an optimal dosage of 20 mg of Mg-PCC per 1 g of soil effectively inhibits fungal growth. These findings suggest that Mg-PCC is a potent antifungal agent against soil-borne fungi.
• April 8, 2024
  Minenhle Peculiar Deo-volente Sibisi, Albertus Kotze Basson, Zuzingcebo Golden Ntombela, Viswanadha Srirama Rajasekhar Pullabhotla
  The application of microbial flocculants in nanoparticle synthesis is attracting scientists to utilize them due to their eco-friendliness. This study was mainly focused on biosynthesizing and characterizing copper nanoparticles from a non-pathogenic microorganism Kytococcus sedentarius to produce bioflocculant. The formed copper nanoparticles (CuNPs) were analyzed using UV–vis spectroscope (UV–vis), Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray diffractometer (XRD) and thermo-gravimetric analysis (TGA). After extraction and purification, 2.4 g was produced from bioflocculant in a 1 L culture fermentation mixture. During CuNP biosynthesis, a blue color change was obtained after 24 h of incubation indicating their successful formation. A variety of elements namely, C, O, Cu, P, Ca, Mg and Al were found in the as-synthesized CuNPs with 25.23 % (wt) carbon, 20.13 % (wt) of oxygen and 23.37 % (wt) of Cu element. SEM and TEM images of the product depicted it to be agglomerated with different size and shapes. The TGA showed the CuNPs to be thermal stable as 70 % weight was retained at 900 °C with 30 % weight lost. FT-IR spectrum of the biosynthesized CuNPs contains a variety of functional groups related to sugar and proteins namely, hydroxyl, amine, carboxyl groups and a typical Cu–O bond at 559 cm −1 . The crystallite size was estimated to be 28.3 nm, which is in line with JCPDS card no. 89–5899 of copper standard confirming the correct peak orientation. UV–vis analysis revealed the absorption peak to be 275 nm which confirms synthesis of the CuNPs using a bioflocculant.

Pure and Applied Chemistry publishes special and thematic issues focussed on important and emerging topics in the field of study. The journal has established a rigorous process to ensure that any special issue manuscripts follow the same high-quality standards and peer review processes as regular manuscripts. For further information on the journal’s peer review policy please see the "Instructions for Authors".

Call for Papers

Submit Manuscript

All manuscripts should be submitted exclusively online via the Pure and Applied Chemistry ScholarOne website: https://mc.manuscriptcentral.com/pac
Before submitting your manuscript, please read carefully through the Instructions for Authors below.

Instructions for Authors

Contents

Scope and general policies of the journal
Peer review and preprint policies
Submission of manuscripts
Post-acceptance
Ethical conduct of research
Preparation of manuscript

Scope and general policies of the journal

Scope

Pure and Applied Chemistry is the official monthly journal of the International Union of Pure and Applied Chemistry (IUPAC). It publishes the society’s recommendations on chemical terminology, nomenclature, symbols and units, as well as data standards. In addition, the journal publishes original research at the forefront of all aspects of pure and applied chemistry, often arising from IUPAC scientific events and IUPAC prize awardees.

Article (manuscript) categories

Manuscripts fall into two broad categories: 1) IUPAC Technical Reports and Recommendations

and 2) original Research Articles, Reviews, and Perspectives. These two categories differ in manuscript preparation and review (for details, see below). In addition, specific journal issues may contain an Editorial and Preface.

1. Technical Reports and Recommendations

Technical Reports and Recommendations are publications resulting from IUPAC Projects or other research activities. There are specific Guidelines for their preparation and formatting, and authors should refer to Kaiser, Hibbert, Stohner, PAC 94, 1257 (2022) for details. Once accepted, they are published open access under a CCBY NC ND license on the journal website. They may also appear in the IUPAC Color Books while the basics of organic, inorganic and polymer nomenclature are summarized in a collection of Brief Guides.

• Technical Reports include the compilation and critical evaluations of data, or of parameters and equations; the critical assessment of methods and techniques; guidelines for the presentation of methods of analysis or for the calibration of instruments; determinations of specific elements or compounds in selected samples in special environments; studies of the biodegradability of materials; chemical process control aspects; and evaluations of properties of specific materials.
• Recommendations include studies on nomenclature, symbols, terminology, or conventions, and their purpose is to recommend unambiguous, uniform, and consistent nomenclature and terminology for specific scientific fields. They are usually presented as glossaries of terms for specific chemical disciplines; definitions of terms relating to a group of properties; nomenclature of chemical compounds and their classes; terminology, symbols, and units in a specific field; classifications and uses of terms in a specific field; and conventions and standards of practice for presenting data in a specific field.

1. Research Articles, Reviews, and Perspectives
   Research Articles, Reviews, and Perspectives often arise from IUPAC endorsed conferences or IUPAC prize awards. However, they are not limited to such outputs, and we invite submission of high quality manuscripts from the global scientific community in all areas of pure and applied chemistry. There are no word limits for these manuscripts or restrictions on the number of accompanying figures or illustrations.
   • Research Articles present the author’s original research in the format of short communications or full papers. Although not obligatory, manuscripts will typically contain an Introduction followed by Results and Discussion, Conclusions, Materials and Methods and References. The experimental section must provide full details of all procedures and characterization data for novel materials, some of which may be placed separately in a Supporting Information document.
   • Review Articles provide an authoritative and critical summary of scientific developments in a specific area of chemistry. They should not overlap significantly with other recently published overviews.
   • Perspectives are similar to reviews but focus on the author’s own work placed in the context of a wider field of research.

Back to contents

Peer review and preprint policies

Peer review information

Peer Review of Research and Review Articles

Pure and Applied Chemistry is a single-blind journal. Manuscripts are reviewed anonymously by at least two independent reviewers selected by the Editors. The authors may provide the names, institution, country, and e-mail addresses of up to four potential reviewers. Reviewers indicated by the authors must be from different institutions than the corresponding author. Authors may also provide names of reviewers they wish to exclude from reviewing their manuscripts. The editors reserve the right to reject submitted manuscripts without peer review if the studies are deemed to be of insufficient originality or limited interest to the journal’s target audience.

Peer Review of Technical Reports and Recommendations

The peer review of Technical Reports and Recommendations is conducted in a manner to ensure that the widest possible consensus has been reached among all IUPAC Divisions and other bodies of the Union, between IUPAC and other standardizing organizations including the International Council for Science (ICSU) and the Conférence Générale des Poids et Mesures (CGPM) and its Committees. More details on the reviewing process can be found in Kaiser et al. 2022.

Prior to submission, a written approval by the sponsoring IUPAC Division President(s) (DP approval) must confirm the manuscript has satisfactorily completed Division review. After approval, the authors will be invited to submit their manuscript online to Pure and Applied Chemistry. Once the Editor decides the manuscript is suitable, it will be internally reviewed by the IUPAC Interdivisional Committee on Terminology, Nomenclature and Symbols (ICTNS) for consistency of terminology, nomenclature and symbols usage with current IUPAC standards and externally by experts in academia and industry (up to 15 in case of Recommendations; up to 5 for Technical Reports). The Editor has the final responsibility for accepting or rejecting the manuscript which may undergo several iterations and revisions. An accepted Technical Report directly proceeds to journal publication. In contrast, once the draft of an accepted Recommendation is checked by the Editor and the authors, it is published as a Provisional Recommendation on a dedicated webpage for public review and comment. This allows the IUPAC National Adhering Organizations (NAOs) a period of four months’ public review during which the Provisional Recommendation should not be quoted publicly. The author(s) will revise the Provisional Recommendation in the light of the comments received during the public review phase and submit a revised manuscript for final review by ICTNS members and the Division President.

Accepted Provisional Recommendations and Technical Reports enter the final phase, where the publisher will edit the manuscript for language and publisher-specific issues. This copy-edited manuscript is checked by the Editor and the authors. After typesetting by the publisher, proofs will be sent to the authors for final review and cross-checking by the Editor before publication.

Issue based publication

Articles are first published online in the Ahead-of-Print section as DOI citable articles and are later assigned to an issue with final page numbers.

Rejection of manuscripts

Manuscripts dealing with subjects that have been well studied in the literature, that do not resolve questions raised by previous studies, or manuscripts of insufficient originality or limited interest to the journal’s target audience are likely to be rejected without peer review.

Appeals

Manuscripts that have been rejected for publication will be reconsidered only at the discretion of the Editor(s). Authors wishing to request reconsideration of a previously rejected manuscript must do so in written form and submit a rebuttal by e-mail to the journal’s editorial office. Authors should provide detailed reasons why they believe the manuscript should be reconsidered. If the rebuttal is accepted, the author will be asked to re-submit the manuscript, or the decision will be reversed.

Permission to Reproduce

For any material that is not original, permission to reproduce must be obtained in advance in writing by the author(s) from those concerned. An appropriate acknowledgment should be included in the text. A Permission Request Form can be found here.

Preprint policy

De Gruyter does not consider the following purposes of a paper as pre-publication: publication in the form of a congress abstract, publication as an academic thesis, publication as an electronic preprint on recognized servers such as arXiv, RePEc, bioRxiv, chemRxiv, ResearchSquare, etc.

Dissemination of IUPAC Recommendations and Technical Reports

Dissemination of IUPAC Recommendations and Technical Reports is encouraged and there is no objection to:

• Republication or reproduction of any report or its storage and/or dissemination by electronic means, providing it is in accordance with the terms of the CCBY NC ND license. Furthermore, no formal IUPAC permission is needed on condition that an acknowledgment, with full reference to the source along with use of the copyright symbol ©, the name of IUPAC & De Gruyter, and the year of publication, is prominently visible.
• Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization, and requests should be addressed to the IUPAC Secretariat.

Inclusive language policy

Inclusive language recognizes diversity, conveys respect for all people, is sensitive to differences and promotes equal opportunities. Content should not make assumptions about readers’ beliefs or commitments; should not contain anything that might suggest that one person is superior to another because of age, gender, race, ethnicity, culture, sexual orientation, disability, or health condition; and should use inclusive language throughout. Authors should ensure that their writing is free from prejudice, stereotypes, slang, references to the dominant culture and/or cultural assumptions.

We advise the following approach: Aim for gender neutrality by using plural nouns (clinicians, clients, participants) as standard and avoiding "he" or "she", wherever possible. Instead, please use "they". We recommend avoiding the use of descriptors that refer to personal characteristics such as age, gender, race, ethnicity, culture, sexual orientation, disability or health status unless they are relevant and valid.

Back to contents

Submission of manuscripts

Pure and Applied Chemistry seeks to achieve representative, timely and scientifically useful publications. Accordingly, authors are encouraged to make every effort to participate, and to adhere to the prescribed timetable for submission of manuscripts.

Submit manuscripts exclusively online at: https://mc.manuscriptcentral.com/pac.

Authors of Research and Review Articles are free to submit the manuscript online, while authors of Technical Reports and Recommendations will receive an e-mail inviting them to submit a paper for consideration after the divisional approval has been granted. If the 'accept' link is clicked, they will receive an e-mail providing them with a login ID and temporary password to access ScholarOne Manuscripts. The information required includes keywords and the names of proposed reviewers. Complete address information for the principal Author and co-authors should be entered at this time. The online manuscript submission process can be interrupted at any point and resumed later. A submission template and instructions are available on the Union's web site or can be obtained from the IUPAC Secretariat (E-mail: pac@iupac.org). If you cannot use the submission template, use the following instructions for setting up your file.

• Include all parts of the paper in a single Microsoft Word file if possible.

• Submit illustrations in separate files as well as the single Word file.

• Do not use the carriage return (enter) at the end of lines within a paragraph.

• Turn the hyphenation option off.

• Do not use the endnote feature for references.

• Do not number headings.

• Take care not to use l (ell) for 1 (one), O (capital o) for 0 (zero), or ß (German esszett) for β (beta).

• Use spaced en-dashes.

• Use a tab, not spaces, to separate data points in tables.

• If you use a table editor function, ensure that each data point is contained within a unique cell; i.e., do not use carriage returns within cells.

After the manuscript has been submitted, its current status can be determined using ScholarOne Manuscripts. (Note: PDF files should only be submitted as an example of what the illustration or text looks like. Microsoft Word file is preferred for editing.) Please note that you will need to export your final manuscript to PDF format to submit your paper to ScholarOne. The original Word file should be uploaded as a Supplementary information" file.

If you are submitting a LaTeX file, please download the class file and the respective sample file including the instructions for formatting. Click here to download the De Gruyter LaTeX Template.

We strongly recommend the authors register with institutional e-mail addresses, and refrain from using private e-mail addresses. A cover letter must be submitted for each manuscript upon first submission. Please address the cover letter to the Editor-in-Chief. Revised manuscripts must be accompanied by a point-by-point reply to the reviewers’ criticisms. Major changes in the revised manuscript must be highlighted, preferably in tracked changes mode. A second, clean version should always be submitted for major changes. After submission, all authors are contacted by the Editor and informed about the submission. Is an author for whatever reason not approving the submitted manuscript, the Editor should be contacted immediately and informed about the issue(s) to take appropriate measures.

ORCID

The ORCID (Open Researcher and Contributor ID) is a non-profit, publisher-independent system that is used to uniquely identify academics and their publications. Click here for detailed information about ORCID.
Submitting authors can login with username and password. If the journal uses ScholarOne as submission tool, authors can also login with their ORCID number. Providing an ORCID number for each author is strongly recommended. ORCID numbers should be listed on the title page.

IUPAC Technical Reports and Recommendations

There are special requirements for deciding the category (Technical Report or Recommendations) to which a particular report belongs. Additional instructions can be found in:

• Procedure for Publication of IUPAC Technical Reports and Recommendations, or online

• Preparation, formatting and review of IUPAC Technical Reports and Recommendations, IUPAC-sponsored books, or other items carrying the IUPAC label (2022), online

These Guidelines contain more details than described in these general instructions, and authors are advised to consult these documents carefully before drafting a manuscript.

Submission declaration and verification

Submission of a manuscript to a journal implies that the work described has not been published previously, except in the form of an abstract, academic thesis, lecture, or preprint; that it is not under consideration for publication elsewhere (multiple, redundant, concurrent publication); that publication of the work is approved by all authors and tacitly or explicitly by the responsible authorities where the work was carried out. Exceptions are listed under Preprint policy. For information on plagiarism and publication ethics, please refer to COPE – Committee of Publication Ethics.

To exclude potential overlap with prior publication(s), your manuscript may be checked by the plagiarism checker Crossref Similarity Check (iThenticate). Previously published material must be referenced appropriately in the manuscript, regardless of whether the material was previously published in a subscription based, hybrid or open access journal, or in another language.

Scientific misconduct

Only articles that have not been or will not be published elsewhere will be published in the journal, excluding articles that fall under De Gruyter’s Repository Policy. Multiple submissions/publications or redundant publications (i.e., republication of data already published by the same authors) will be rejected. If identified after publication, the journal reserves the right to publish a retraction note. In any case, editors will follow COPE’s Code of Conduct and implement its advice.

Research integrity

The authors are responsible for all aspects of the study and will ensure that any questions regarding the accuracy and integrity of any part of the work are adequately investigated and resolved.

By submitting your manuscript to Pure and Applied Chemistry the authors declare that they are the sole and intellectual authors of the manuscript. We do not accept submissions that name Artificial Intelligence (AI) and/or Machine Learning Tools as credited author(s) on a manuscript because such tools cannot take responsibility for the submitted work and therefore cannot be considered as eligible authors. Where such tools or technologies are used as part of the design or methodology of a research study, their use should be clearly described in the Acknowledgments section. In case of doubt, the Editorial Board reserves the right to ask the authors to submit the raw experimental data.

Back to contents

Post-acceptance

Galley proofs

The corresponding author of an article receives the galley proofs in electronic form to check them for editing and typesetting accuracy. Corresponding authors receive an e-mail notification ("Check your proof") with a link to the online proofreading system (Proof Central) through which they can access their galley proofs. The interface is similar to MS Word: authors can edit the text by entering their corrections directly, adding comments, and answering questions from the copy editor. If preferred authors can also download a PDF version of their article, annotate, and upload edits.

All instructions for proof corrections, including deadlines, will be given in the e-mail notification to the corresponding author, along with a user guide, providing step-by-step instructions for inserting corrections.

Offprints

Electronic files of typeset articles in Adobe Acrobat PDF format are provided free of charge. The corresponding author will receive an e-mail notification when the article has been published online along with instructions on how to access the article.

Repository policy

Authors may publish their articles in a public repository after an embargo period of 12 months (see De Gruyter’s Sharing Policy). Only the accepted author version of the manuscript, not the PDF version of the published article, can be published:

Immediately

• via their non-commercial personal website, blog or social media channels
• by updating a preprint in arXiv, RePEc, bioRxiv, ResearchSquare, etc. with the version of the accepted manuscript
• as a closed deposit via their research institute or institutional repository for internal institutional purposes or as part of an invitation-only research collaboration workgroup
• directly by providing copies to their students or to research collaborators for their personal use
• for private scholarly sharing as part of an invitation-only work group

After an embargo period

• as open deposits to institutional or subject repositories
• to scholarly collaboration networks (SCNs)

Copyright

If accepted, papers become the copyright of IUPAC and De Gruyter. Authors will be required to give signed consent to publication, but permission to use material elsewhere (for example in review articles) will normally be granted on request. The Copyright form will be signed via acknowledgment in ScholarOne.

All Technical Reports and Recommendations are published Open Access under a Creative Commons NC ND License (CCBY NC ND) immediately on publication, with no charges for authors. Please refer to the details of the CCBY 4.0 NC ND license for details on distribution and reuse rights.

Research Articles and Review Articles will be made freely available online two years after publication in an issue.

Open Access in hybrid journals

Authors of Research and Review Articles have the option of publishing their manuscripts open access. In such cases, the author declares consent to place the article under the Creative Commons license CC-BY 4.0, and the exclusive rights previously granted to the publisher will be converted into non-exclusive rights. The author confirms that they have already acquired all necessary rights for all components of the work in the event of an open access publication.

Article Processing Charges (APCs)

Authors publishing in hybrid journals do not have to pay APCs if they do not wish to publish their article open access. After acceptance and before production of an article, authors can decide whether to publish their article open access. Only if they decide to publish open access, an APC will be charged. All articles are peer-reviewed and accepted for publication based on the quality of their scientific contribution. The decision to publish open access does not affect the peer review process or the acceptance of the article. The APC for Pure and Applied Chemistry is €2000. De Gruyter has open access agreements in place that allow authors to publish open access articles at no cost at all – or with a significant discount. For more information on De Gruyter’s open access policy, please read our Open Access Policies.

Open Access and Research Gate

Authors publishing Open Access will see their articles automatically added to their publication pages on Research Gate.

Back to contents

Ethical conduct of research

Manuscripts must follow certain ethical guidelines to be considered for publication. These can generally be found in the Publication Ethics and Malpractice Statement. Accordingly, before submitting your manuscript, please make sure that you and your co-authors agree to the applicable requirements. For example, this may involve declaring and ruling out conflicts of interest or proving compliance with legal requirements related to human and animal testing.
Furthermore, our Code of Conduct for Publication Procedures and Ethics defines the responsibility of De Gruyter as a publisher and the Editors we work with, to ensure the legitimacy and quality of our published research. Our principles are based on the guidelines of the Committee on Publication Ethics (COPE).

Acknowledgments

Authors may wish to acknowledge individuals, working groups, institutions, etc. who provided help and support (other than financial) during research and the preparation of the manuscript (e.g., language checking, writing assistance or proof reading of the article, etc.). Individuals acknowledged are not included on the title page, as a footnote to the title or otherwise.

We do not accept submissions that name Artificial Intelligence (AI) and/or Machine Learning Tools as credited author(s) on a manuscript because such tools cannot take responsibility for the submitted work and therefore cannot be considered as eligible authors. Where such tools or technologies are used as part of the design or methodology of a research study, their use should be clearly described in the Acknowledgments section.

Informed consent

The Protection of Privacy is a legal right that must not be infringed without individual informed consent. In cases where the identification of personal information is necessary for scientific reasons, authors should obtain full documentation of informed consent, including written permission from the patient or their legal guardians prior to inclusion in the study. The following (or similar) statement should be given in the Methods section: Informed consent was obtained from all individuals included in this study.

If required for submission, submit the "Template for Ethical and Legal Declarations" file that asks you to comment on Informed Consent. Provide the same information here. Make sure the information in the text of the manuscript matches the information in the template. If informed consent was not required, insert Not applicable. after Informed consent in the "Template for Ethical and Legal Declarations".

Author contributions

In view of research integrity, authorship is generally confined to an individual who has made a substantial intellectual or practical contribution to the conception or design of the project or the acquisition, analysis, or interpretation of data for the work of a publication and/or has drafted the work or reviewed/revised it critically for important intellectual content. The individual(s) listed as author(s) must agree to be accountable for said contribution and approve of the final version. Honorary authorship is not allowed. Individuals who helped or participated in certain substantive aspects of the project or work (e.g., technical services staff), but whose contributions were not of sufficient extent to be listed as co-authors, should be appropriately acknowledged, usually in an Acknowledgements section.

Authors are informed immediately after submission of their manuscript. Authors must declare their responsibility for the entire content of the manuscript and may indicate the individual contributions of each author, if applicable. The author contribution statement should appear on the title page before the Reference section as the following default statement: All authors have accepted responsibility for the entire content of this manuscript and approved its submission. or The author has accepted responsibility for the entire content of this manuscript and approved its submission.

If required for submission, submit the "Template for Ethical and Legal Declarations" file that asks you to comment on Author Contribution. Provide the same information here as in the manuscript. Make sure that the information in the manuscript matches the information in the template.

Changes in the list of authors are not permitted during the reviewing process and the Editor may decide to request withdrawal and resubmission of the manuscript with the modified list of authors.

Competing interests

A conflict of interest for a particular manuscript exists when a participant in the peer review and publication process – author, reviewer, and Editor – has ties to activities that could inappropriately influence his or her judgment, regardless of whether the judgment is affected. Financial relationships with industry (for example, employment, consultancies, stock ownership, honoraria, patent applications, expert testimony, grants and other funding), either directly or through immediate family, are usually considered the most important conflicts of interest. However, conflicts can occur for other reasons, such as financial support of the study, ties to health insurance, politics or other stakeholders, personal relationships, academic competition, and intellectual passion.

To ensure fair and objective decision-making, authors must declare any associations that pose a conflict of interest (financial, personal or professional) in connection with the manuscript under evaluation. This must be declared during the submission process and at the end of the manuscript. If you do not have a statement to make, please insert None declared. The conflict-of-interest statement should appear on the title page of double-blinded journals, and before the Reference section of single-blinded journals. If applicable, submit a file called "Template for Ethical and Legal Declarations" that asks you to comment on the Competing interests. Provide the same information here as in the manuscript. Make sure that the information in the manuscript matches the information in the template.

If you do not have a statement to make, the default statement will be set in place: The authors state no conflict of interest.

Research funding

Funding sources should be listed at the end of the manuscript, before the References and/or indicated in the "Template for Ethical and Legal Declarations", if required for submission, after Research Funding. When the study benefitted from funding through an unrestricted grant or other resources provided to a university, college, other research institution, or an individual author, state the name of the institute or organization that provided the funding along with the grant number, if applicable.

If no funding was provided for the research, the default statement will be set in place: None declared.

Data availability

Pure and Applied Chemistry requires authors to follow our Data Sharing Policy, which must comply with the European GDPR (General Data Protection Regulation) rules. Research data should be made widely available to the research community to demonstrate the robustness and validity of the research presented in the journal, to enable and encourage replication of the results, and to allow the community with opportunities to learn.

By publishing in the journal, authors are required to provide a data availability statement (DAS) in their articles. The DAS confirms the presence or absence of shared data. The DAS should include information on where the data supporting the findings reported in the article can be found, including, if applicable, hyperlinks to publicly archived datasets analyzed or generated during the study. If research data are not publicly available, this must be stated in the manuscript, as well as the conditions for accessing the data.

Authors are encouraged to share their data but are not required to do so. The decision to publish will not be affected by whether authors share their research data or not.

The DAS should be included either before the References or in the "Template for Ethical and Legal Declarations", which is required for submission.

Back to contents

Preparation of manuscript

Please note that IUPAC Technical Reports and IUPAC Recommendation have special requirements. Authors should consult Kaiser et al. (2022) for more details about the preparation and formatting of IUPAC documents.

Title page information

Please provide the following information on the first page of your manuscript during the submission process:

• Author names

Write at least one given and family name in full. For all other names, initial is sufficient. List authors in the order you want them to appear in the final version. Indicate the corresponding author by using an asterisk "*" after the family name. Please note that as per De Gruyter policy, no author list changes are permitted after acceptance of a manuscript.

Author footnotes (superscript letters or numbers) to explain authorship details are not all allowed in the author line and will be converted to an author note on the first page. Kindly stick to the wording as in the examples below:

• [Full name author A] and [full name author B] contributed equally to this work.
• [Full name author A] and [full name author B] contributed equally to this work and share first authorship.
• [Full name author A] and [full name author B] share senior authorship.
• [Full name author A] and [full name author B] share first authorship.
• Title and short title

Provide a descriptive, concise, and comprehensible main title as well as an abbreviated form of the main title (running head) with no more than 75 characters (including blanks). The short title will be displayed on the top of each page of the final version.

The article title and subtitle should be in sentence case. Use lowercase letters after colon.

• Affiliations

For the corresponding author supply the following details: e-mail address, department, institution, street, city, postal code and country; for all other authors department, institution, city, postal code and country are mandatory. Please also provide all details concerning the current institutional affiliation in case you changed affiliation during the manuscript preparation and publication process.

Supplying an ORCID is highly recommended (for more information and registration, please visit the ORCID webpage.

• Please also indicate the word count, number of tables and figures, and whether your manuscript contains supplementary material.

Language

All manuscripts must be written in clear and concise English. Please use British or American English consistently. De Gruyter does provide a light copyedit of manuscripts, but authors remain responsible for being their own copyeditors. If you have reasons to doubt your proficiency with respect to spelling, grammar, etc. (e.g., because English is not your native language), then you may wish to employ – at your expense – the services of a professional language editor.

General format and manuscript elements

Abstract

Give a concise summary of your article in an abstract of approx. 200 words in a single paragraph. As abstracts are published separately by abstracting and indexing services, please spell out abbreviations at first use and do not include footnotes, tables, figures or equations. Avoid using references. If it is essential to use a reference in the abstract, please expand it as per journal reference style.

Keywords

Keywords are used by abstracting and indexing services as well as search engines to facilitate finding your paper. Together with the abstract of your paper, they are a key tool enabling readers to find your paper and for increasing citations. Supply 3–6 specific keywords in alphabetical order and lower case, separated by semicolon. These can be single words, but also short phrases representing the content. Make sure to select precise and concise keywords to your field or sub-field of research. Avoid abbreviations and the repetition of words already used in the article’s title.

Headings

Your manuscript should be subdivided into sections (and, if necessary, subsections). These sections should be labeled with headings in a consistent format and with a clear hierarchy of section headings. Limit your subsections to a maximum of four levels. For subdivided sections ensure that they have at least two subheadings on one level. Headings do not have an end period. Headings should be numbered and in sentence case. Use lowercase letters after colon.

References

Please adhere strictly to the ACS numbered reference style as outlined in the Reference Style Sheet below. The style sheet provides examples for different types of citations in the text as well as for different bibliographic items in the reference list. References should be cited by superscript numbers, which appear outside the punctuation if the citation applies to a whole sentence or clause., e.g., Smith41, Smith42–44 or Smith41,42,45, in sequence. Et al. usage is not allowed, all authors should be listed. Author initials abbreviated with dot and space. Issue number allowed.

All references mentioned in the reference list must be mentioned in the text, and vice versa. References appear at the end of the manuscript in numerical order and should be accompanied by their digital object identifier (DOI), when available. Abbreviations of journal titles should agree with usage by Chemical Abstracts (https://cassi.cas.org).

Reference Style Sheet

• Journal

1. Foster, J. C.; Varlas, S.; Couturaud, B.; Coe, J.; O’Reilly, R. K. Getting into Shape: Reflections on a New Generation of Cylindrical Nanostructures’ Self-Assembly Using Polymer Building Block. J. Am. Chem. Soc. 2019, 141 (7), 2742−2753. https://doi.org/10.1021/jacs.8b08648.

Article title allowed, not mandatory

• Epub ahead of print (DOI)

5. Shah H. H.; Stratz S.; Hauser P. C. Electro-Driven Extraction Across a Polymer Inclusion Membrane in a Flow-Through Cell. J. Chromatogr. A 2013. https://doi.org/10.1016/j.chroma.2013.01.062

• Journal – in press/forthcoming

6. Tang D.; Jankowiak R.; Small G. J.; Tiede D. M. Deepoxy T-2 Tetrol: A Metabolite of TO2 Toxin Found in Cow Urine. Chem. Phys., in press.

• Book/monograph

7. Wertheimer A. I.; Norris, J. Chemometrics with R; Springer: London, 2011.

• Book with edition

8. King Lester S. Why Not Say It Clearly: A Guide to Scientific Writing, 2nd ed.; Little, Brown: Boston, MA, 1991.

• Edited book

9. Warren B. K.; Oyama S. T.; Eds. The Chemistry of the Atmosphere: Oxidants and Oxidation in the Earth's Atmosphere; Royal Society of Chemistry: Cambridge, England, 1995.

• Edited book with chapter title (and editors)

10. Laidlaw I.; Steinmetz M. Introduction to differential sedimentation. In Analytical Ultracentrifugation: Techniques and Methods; Scott D. L., Harding S. E., Rowe A. J., Eds. Royal Society of Chemistry: Cambridge, 2005; pp. 270–290.

• Book series

11. Wiberg K. Guidelines for drinking water quality. In Investigations Rates and Mechanisms Reactions; Lewis E. S., Ed.; Techniques of Chemistry, Vol. VI, 1974; p. 764.

• Electronic publications without DOI

13. Hammond, C. The Basics of Crystallography and Diffraction, 4th ed.; International Union of Crystallography Texts on Crystallography, Vol. 21; Oxford University Press, 2015. https://doi.org/10.1093/acprof:oso/9780198738671.001.0001

• Electronic publications without DOI

14. American Chemical Society, Committee on Chemical Safety, Task Force for Safety Education Guidelines. Guidelines for Chemical Laboratory Safety in Academic Institutions. American Chemical Society, 2016. https://www.acs.org/content/dam/acsorg/about/governance/committees/chemicalsafety/publications/acs-safety-guidelines-academic.pdf (accessed 2019-02-21).

• Thesis/Dissertation

15. Cable, M. L. Life in Extreme Environments: Lanthanide-Based Detection of Bacterial Spores and Other Sensor Design Pursuits. Ph.D. Dissertation, California Institute of Technology, Pasadena, CA, 2010. http://resolver.caltech.edu/CaltechTHESIS:05102010-145436548 (accessed 2019-09-10).

16. Tsien, R. Y. The Design and Use of Organic Chemical Tools in Cellular Physiology. Ph.D. Thesis, University of Cambridge, Cambridge, U.K., 1976.

• Report

17. Hung, C.-C.; Hurst, J.; Santiago, D. Boron Nitride Nanoribbons from Exfoliation of Boron Nitride Nanotubes; NASA/TM-2017-219455; National Aeronautics and Space Administration, Glenn Research Center: Cleveland, OH, 2017. https://ntrs.nasa.gov/search.jsp?R=2017000388 (accessed 2019-09-10).

• Patent

18. Lois-Caballe, C.; Baltimore, D.; Qin, X.-F. Method for Expression of Small RNA Molecules within a Cell. US 7 732 193 B2, 2010.

• Standards

19. ASTM International. Standard Test Method for Tensile Properties of Plastics; ASTM D638-14; West Conshohocken, PA, 2014. https://doi.org/10.1520/D0638-14

Computer Programs

20. Schrödinger Release 2019-3: BioLuminate; Schrödinger, LLC: New York, 2019. https://www.schrodinger.com/products/bioluminate (accessed 2019-09-08).

• Websites

21. ACS Publications Home Page. https://pubs.acs.org/ (accessed 2019-02-21).

• Web documents

22. American Chemical Society, Committee on Chemical Safety, Task Force for Safety Education Guidelines. Guidelines for Chemical Laboratory Safety in Academic Institutions. American Chemical Society, 2016. https://www.acs.org/content/dam/acsorg/about/governance/committees/chemicalsafety/publications/acs-safety-guidelines-academic.pdf (accessed 2019-02-21).

• Database

23. SpectraBase. Bio-Rad Laboratories. https://spectrabase.com/ (accessed 2020-01-05).

• Corporate publication

3. American Society of Brewing Chemists. Methods of Analysis, 8th ed.; Springer: London, 1992.

Figures and figure captions

Graphs, line drawings, photographs, schemes, diagrams, etc. may be used to illustrate your findings. Publication of color figures is provided free of charge in both online and print editions. The publication quality always depends directly on the quality and size of the delivered data.

Lettering, numbering, and symbols in the figures must be clear and suitable for reduction to single or double column width. Lettering and lines on graphs should also be strong enough to withstand reduction. Figures should be submitted in the highest resolution possible (low resolution files may look satisfactory online but will not print well). Chemical schemes, etc., should be supplied as standard figures, and, in all cases, the figure must be accompanied by a title and/or legend that describes the illustration.

The word 'Figure' should be shortened to 'Fig.' at the beginning of figure captions and in the text, except where the word 'Figure' begins a sentence. Each figure should be uploaded separately as .jpg, .eps,.png,.tiff or as separate ChemDraw (or an equivalent program) files. Images should have a minimum resolution of 300 dpi (color or black-white pixel graphics/half-tone images) in the intended size (600dpi combination of pixel graphic and line drawing, 1200dpi for line drawings). When drawing bar graphs, use patterning/color instead of grey scales (faint shading may be lost upon reproduction). Figures should not display any frames.

Figures should be numbered consecutively using Arabic numerals (from 1) throughout the text. Please make sure that all figures are explicitly referred to in the text. Do not end the text immediately preceding the suggested positioning of a figure with a colon and avoid expressions such as "in Figure 1 below/above", as the exact positioning of these elements cannot be determined until after the manuscript has been typeset. Note that figures will usually be placed on the top or the bottom of the page in the final layout.

Provide a concise and self-explanatory caption for each figure. In case of multi-part figures, please include a main caption as well as part figure captions.

The key to the symbols depicted in the figures should be included in the figure itself, where possible. Otherwise, include it in the caption. The caption itself should not be included in the figure.

Please make sure that letters, numbers, symbols, text, etc. included in the figure are clear, easy to read (not below 6pt, preferably in Arial or Helvetica) and uniform in style.

It is the authors’ responsibility to use images that do not infringe on any copyrights, performing rights, trademark rights, personal rights or any other third-party rights or are otherwise unlawful. Copyright permissions can be obtained through the Copyright Clearance Center.

Tables and table captions

Tables should not be used more than is necessary and they should not duplicate results that are presented in graphical form. Tables should be numbered serially throughout the paper in Arabic numerals and should be cited in the text at first occurrence. Tables should be provided in an editable source format (Word, LaTex). Please avoid handing in tables as image or Excel files.

Table headings should appear above the table with one line space between the heading and the table. The word 'Table' should be boldfaced, and the table heading should be typed with an initial capital for the first word and proper nouns only. If necessary, a font size smaller than 9 points may be used.

Provide a short footnote if necessary to make each table self-explanatory. In column heads, separate units with a comma and use parentheses or square brackets for additional measures (e.g., %, range, etc.). Use footnotes in alphabetical order (a, b, c, etc.) to give emphasis or further information. Expand abbreviations used in tables in footnotes.

In case bold type or italics are used to highlight information, please explain their meaning.

Avoid color, shading, vertical lines, and other cell borders. Note that most horizontal lines within the table body will be removed during the production process.

Indicate where to place the table approximately (e.g., [Place Table 1 near here]). Do not end the text immediately preceding the suggested positioning of a table with a colon and avoid expressions such as "in Table 1 below/above", as the exact positioning of these elements cannot be determined until after the manuscript has been typeset. Note that tables will usually be placed on the top or the bottom of the page in the final layout.

Abbreviations

The use of abbreviations and acronyms is permitted given that they are expanded in full when used the first time with the abbreviation in parentheses (applies to abstract and main text). Please use them consistently thereafter. Avoid using non-standard abbreviations unless they appear more than three times in the text. We recommend providing a list with an overview of all abbreviations.

Equations and symbols

Equations should be well-aligned and not crowded. Use only Latin and Greek alphabets. Avoid complicated superscripts and subscripts by introducing new symbols. Avoid repetition of a complicated expression by representing it with a symbol. For MS Word submissions create equations using the Microsoft equation editor or a corresponding add-on. Do not submit math equations as images, but as editable text. Number displayed equations consecutively with Arabic numerals (if referred to in the text).

Structural formulas

Formulas should be prepared with particular care, preferably with a suitable computer program. They may be numbered with boldface Arabic numerals. Within reason, these numbers may be used in the text to avoid repetition of long chemical names, but numbers should not be used in the abstract. Structural formulas should be presented in groups where feasible to improve presentation and save space.

Mathematical expressions and chemical equations

Mathematical expressions and chemical equations should be indented on the left, with space above and below, and should be numbered in parentheses with consecutive Arabic numerals flush right.

k(T) = A exp_(-E_A / RT) (1)

Simple mathematical expressions should be left in the text, written in one line instead of in two-line form wherever possible to avoid awkward line spacing. Use additional half line spaces as needed to ensure that mathematical expressions in the text do not overlap preceding or succeeding lines.

Numbers

Numbers should be printed in roman (upright) fonts. Numerical values of physical quantities (and the symbols of units) should be printed in roman even in italic texts. The decimal marker for IUPAC publications in English should be a point on the line. For many digit numbers the digits should be grouped in threes around the decimal marker with a small space [it is best to use a nonbreaking space of constant width (in MS Word under Windows, use ctrl-shift-space, or under Mac OS, use command-space) which also prevents the splitting of numbers on line breaks] between the groups, but never leaving a single digit on its own.

Examples:

Numbers in a running text: 3.1416 not 3.141 6

Numbers in a column:

1 000.234 5

21 110.216 48

500.123 3

Symbols and units

Symbols for scalar physical quantities (or variables) should be set in italic (sloping) type, and symbols for units, or labels, should be set in roman (upright) type. Quantity symbols may be qualified by subscripts or by further information in parentheses; subscripts should themselves be in italic type when they represent physical quantities, and otherwise in roman type. For other classes of quantities, (vectors, matrices, etc.) see additional information given below.

Quantity calculus should be used in presenting the values of physical quantities. See some examples below and the IUPAC Green Book (ref. 1, list below) as well as Kaiser et al. (2022) for further details.

p = 0.123 mbar = 12.3 Pa = 12.3 N m-2 or p/Pa = 12.3

r = 2.13 Å = 0.213 nm or r/nm = 0.213

k = 108.2 s-1 or lg(k/s-1) = 8.2

Note particularly the use of an italic font for quantity symbols such as p, r, and k, and the use of an upright font for unit symbols such as Pa, mbar, m, nm, and s. The format "quantity symbol divided by the unit" as in r/nm = 0.213, is particularly convenient for heading the columns of tables and labeling the axes of graphs, so that the entries in the table columns or the labels on the tick marks of the graph may be pure numbers. The symbols lg and ln should be used for log10 and loge, respectively.

Appendices

Use appendices for information that supports your findings but is not essential for the understanding of your paper (e.g., lengthy mathematical proofs, tables, graphics, etc.). Cite appendices within the main text. Tables and figures in the appendix should be numbered consecutively as follows: Figure A.1, Table A.1, Figure A.2, Table A.2, etc. The appendix is placed at the end of the main text before the reference list.

Supplementary material

Supplementary material which may offer further information on your work but does not belong to the core part of the article, will not be part of the typeset article PDF. The material will be made available as a separate download in the online version of the article. Supplementary material may contain questionnaires for discussed surveys, protocols, code samples, datasets, extensive tables, additional figures, multimedia files (audio, video, animations), etc. If the manuscript is accepted, supplementary material will be referenced in the print version, but will be published online only.

Please provide supplementary material data as separate file(s) of no more than 10 MB per file during submission. Note that the material should be publication-ready (not in track-changes mode), as it will not be typeset, but published exactly as supplied. Within the text, the supplementary material must be cited consecutively and be referred to as supplementary material data (e.g., see Supplementary Material, Fig. 1, or Figure S.1, Table S.1, etc.).

Please contact pac@degruyter.com for any further questions:

Name: Masha Dorogova

Email: masha.dorogova@degruyter.com

Back to contents

IUPAC Scientific Editor, Research and Review Articles A. Ganesan, University of East Anglia, UK, A.Ganesan@uea.ac.uk

IUPAC Scientific Editor, IUPAC Recommendations and Technical Reports Jürgen Stohner, Chairman, Interdivisional Committee on Terminology, Nomenclature and Symbols (ICTNS); Zürich University of Applied Sciences, Switzerland, juergen.stohner@zhaw.ch

D. Brynn Hibbert, Secretary, Interdivisional Committee on Terminology, Nomenclature and Symbols (ICTNS); University of New South Wales, Australia, b.hibbert@unsw.edu.au

Pure and Applied Chemistry Editorial Advisory Board
Zoltán Mester, IUPAC Secretary General, Acting Chair; Queen’s University, Canada
Christopher Brett, University of Coimbra, Portugal
Natalia P. Tarasova, Mendeleyev University of Chemical Technology, Russia
Javier Garcia Martinez, University of Alicante, Spain
Gregory T. Russell, University of Canterbury, New Zealand
Qi-feng Zhou, Peking University, China

Divisional Representatives Physical and Biophysical Chemistry: Joaquim Martins de Faria, University of Porto, Portugal,
Inorganic Chemistry: Miki Hasegawa, Aoyama Gakuin University, Japan,
Organic and Biomolecular Chemistry: Einar Uggerud, University of Oslo, Norway
Polymer: Roger Hiorns, University of Pau, France
Analytical Chemistry: David Shaw, University of Alaska Fairbanks, USA
Chemistry and the Environment: Weiping Wu, Shanghai Institute of Optics and Fine Mechanics, China
Chemistry and Human Health: Linda Johnston, National Research Council of Canada, Canada
Chemical Nomenclature and Structure Representation: Alan Hutton, University of Cape Town, South Africa

Pure and Applied Chemistry is covered by the following services:

• Baidu Scholar
• Cabells Journalytics
• CABI (over 50 subsections)
• Chemical Abstracts Service (CAS) - CAplus
• Chemical Abstracts Service (CAS) - SciFinder
• Chimica
• CNKI Scholar (China National Knowledge Infrastructure)
• CNPIEC - cnpLINKer
• Dimensions
• EBSCO (relevant databases)
• EBSCO Discovery Service
• Ei Compendex
• Engineering Village
• Genamics JournalSeek
• Google Scholar
• Ingenta Connect
• Japan Science and Technology Agency (JST)
• J-Gate
• Journal Citation Reports/Science Edition
• JournalGuide
• Naver Academic
• Naviga (Softweco)
• Polymer Library
• Primo Central (ExLibris)
• ProQuest (relevant databases)
• Publons
• QOAM (Quality Open Access Market)
• ReadCube
• Reaxys
• ScienceON (Korea Institute of Science and Technology Information)
• Scilit
• SCImago (SJR)
• SCOPUS
• Semantic Scholar
• Sherpa/RoMEO
• Summon (ProQuest)
• TDNet
• TEMA Technik und Management
• Ulrich's Periodicals Directory/ulrichsweb
• WanFang Data
• Web of Science - Current Contents/Physical, Chemical and Earth Sciences
• Web of Science - Science Citation Index
• Web of Science - Science Citation Index Expanded
• WorldCat (OCLC)
• X-MOL
• Yewno Discover

Topics

Journal information

Additional information

eISSN:

1365-3075

ISSN:

0033-4545

Language:

English

Publisher:

De Gruyter

Additional information

First published:

April 20, 1960

Publication Frequency:

12 issues per year