Anna Moliterni - Academia.edu (original) (raw)

Papers by Anna Moliterni

Journal of Applied Crystallography, 2018

The Open Chemistry Database (OChemDb) is a new free online portal which uses an appropriately des... more The Open Chemistry Database (OChemDb) is a new free online portal which uses an appropriately designed database of already solved crystal structures. It makes freely available computational and graphical tools for searching and analysing crystal-chemical information of organic, metal–organic and inorganic structures, and providing statistics on desired bond distances, bond angles, torsion angles and space groups. Atom types have been classified by an identifier code containing information about the chemical topology and local environment. The crystallographic data used by OChemDb are acquired from the CIFs contained in the free small-molecule Crystallography Open Database (COD). OChemDb offers easy-to-use and intuitive options for searching. It is updated by following the continuous growth of information stored in the COD. It can be of great utility for structural chemistry, in particular in the process of determination of a new crystal structure, and for any discipline involving cr...

Acta Crystallographica Section E Structure Reports Online, 2014

The title compound, C24H25NO3·2CH3OH, which crystallized as a methanol disolvate, has application... more The title compound, C24H25NO3·2CH3OH, which crystallized as a methanol disolvate, has applications as a PET radiotracer in the early diagnosis of Alzheimer's disease. The dihedral angle between the biphenyl rings is 8.2 (2)° and the heterocyclic ring adopts a half-chair conformation with the N atom adopting a pyramidal geometry (bond-angle sum = 327.6°). The C atoms of both methoxy groups lie close to the plane of their attached ring [deviations = 0.107 (6) and 0.031 (6) Å]. In the crystal, the components are linked by O—H...O and O—H...N hydrogen bonds, generating [010] chains. C—H...O interactions are also observed.

Journal of Applied Crystallography, 1999

EXPOis the integration of two programs,EXTRAandSIRPOW.92, the first devoted to full powder patter... more EXPOis the integration of two programs,EXTRAandSIRPOW.92, the first devoted to full powder pattern decomposition and the second to the solution and refinement of crystal structures. The program is able to exploit the prior information obtained during the crystal structure solution process for improving the classical decomposition.EXPOalso allows preliminary cycles of Rietveld refinement.

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Anthracene derivative compounds are currently investigated because of their unique physical prope... more Anthracene derivative compounds are currently investigated because of their unique physical properties (e.g. bright luminescence and emission tunability), which make them ideal candidates for advanced optoelectronic devices. Intermolecular interactions are the basis of the tunability of the optical and electronic properties of these compounds, whose prediction and exploitation benefit from knowledge of the crystal structure and the packing architecture. Polymorphism can occur due to the weak intermolecular interactions, requiring detailed structural analysis to clarify the origin of observed material property modifications. Here, two silylethyne-substituted anthracene compounds are characterized by single-crystal synchrotron X-ray diffraction, identifying a new polymorph in the process. Additionally, laser confocal microscopy and fluorescence lifetime imaging microscopy confirm the results obtained by the X-ray diffraction characterization, i.e. shifting the substituents towards the...

Journal of Molecular Structure

We report the colloidal synthesis of a series of surfactant-stabilized lead chalcohalide nanocrys... more We report the colloidal synthesis of a series of surfactant-stabilized lead chalcohalide nanocrystals. Our work is mainly focused on Pb4S3Br2, a chalco-halide phase unknown to date that does not belong to the ambient-pressure PbS – PbBr2 phase diagram. The Pb4S3Br2 nanocrystals herein feature a remarkably narrow size distribution (with a size dispersion as low as 5%) a good size tunability (from 7 to ∼30 nm), an indirect bandgap, photoconductivity (responsivity = 4 ± 1 mA/W) and stability for months under air. A crystal structure is proposed for this new material by combining the information from 3D electron diffraction and electron tomography of a single nanocrystal, X-Ray powder diffraction and density functional theory calculations. Such a structure is closely related to that of the recently discovered high-pressure chalcohalide Pb4S3I2 phase, and indeed we were able to extend our synthesis scheme to Pb4S3I2 colloidal nanocrystals, whose structure matches the one that has been pu...

Materials (Basel, Switzerland), Jan 20, 2018

Anatase (TiO₂) and multiwalled carbon nanotubes bearing polyethylenimine (PEI) anchored on their ... more Anatase (TiO₂) and multiwalled carbon nanotubes bearing polyethylenimine (PEI) anchored on their surface were hybridized in different proportions according to a sol-gel method. The resulting nanocomposites (TiO₂@PEI-MWCNTs), characterized by BET, XRD, XPS, SEM, and UV techniques, were found efficient catalysts for CO₂ photoreduction into formic and acetic acids in water suspension and under visible light irradiation. PEI-grafted nanotubes co-catalysts are believed to act as CO₂ activators by forming a carbamate intermediate allowing to accomplish the first example in the literature of polyamines/nanotubes/TiO₂ mediated CO₂ photoreduction to carboxylic acids.

ACS Sustainable Chemistry & Engineering

Powder Diffraction, 2017

The phase identification of a polycrystalline mixture by X-ray powder diffraction data is often r... more The phase identification of a polycrystalline mixture by X-ray powder diffraction data is often requested for studying materials interesting to different scientific and technological fields: chemistry, pharmaceutics, mineralogy, archeometry, forensic science, etc. The availability of user friendly computer programs, able to carry out qualitative phase analysis in efficient and possibly automatic way, is extremely useful to the scientific community involved in powder diffraction. QUALX2.0, the evolution of QUALX, is a freely distributed software for qualitative phase analysis. Based on the traditional search–match method, it is able to manage both a commercial database (PDF-2 maintained by ICDD), and a freely available database (POW_COD generated by the structure information contained in the Crystallography Open Database). QUALX2.0 is continuously improved in terms of computing and graphic tools. Correspondingly, the database POW_COD is suitably modified to make efficient the operati...

$Research paper thumbnail of The joint probability distribution of any set of phases given any set of diffraction magnitudes. III. A function to maximize$

Acta Crystallographica Section a Foundations of Crystallography, 1994

$Research paper thumbnail of Direct methods optimised for solving crystal structure by powder diffraction data: Limits, strategies, and prospects$

Journal of Research of the National Institute of Standards and Technology, 2004

Materials Science Forum, 1998

Zeitschrift für Kristallographie, 2003

Diaquabis(diketohydrindene-diketohydrindamine)manganese(II), Mn(II) complex of Ruhemann's pur... more Diaquabis(diketohydrindene-diketohydrindamine)manganese(II), Mn(II) complex of Ruhemann's purple, a condensation product of ninhydrin and

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Zeitschrift für Kristallographie, 2002

A novel case of polymorphism in platinum(II) complexes is reported. Single crystals of [PtBr

$Research paper thumbnail of X-ray powder diffraction ab initio structure solution of materials from solid state synthesis: the copper oxide case$

Zeitschrift für Kristallographie, 1998

The results of an

$Research paper thumbnail of X-ray diffraction study of poly crystalline Y 2 BaO 4 : a test of the new EXPO program$

Zeitschrift für Kristallographie, 1999

In order to test the new EXPO program, anAn orthorhombic cell (On the basis of accurate atomic fr... more In order to test the new EXPO program, anAn orthorhombic cell (On the basis of accurate atomic fractional coordinates determined by direct methods application and Rietveld refinement, bond lengths and angles have been estimated and discussed with respect to the data of the isotypic Y