Plaban Jyoti Sarma - Academia.edu (original) (raw)
Papers by Plaban Jyoti Sarma
Heterogeneous Nanocatalysis for Energy and Environmental Sustainability, Nov 11, 2022
New Journal of Chemistry
A tetranuclear Zn complex was immobilized into functionalized HUS-7, which showed excellent catal... more A tetranuclear Zn complex was immobilized into functionalized HUS-7, which showed excellent catalytic performance in two different epoxide ring opening reactions.
Molecular Catalysis, 2021
Dalton Transactions, 2021
A transition metal ion based methodology is demonstrated employing cooperative interaction betwee... more A transition metal ion based methodology is demonstrated employing cooperative interaction between metal ions (Ni2+/Cu2+) and fluoride with functionalized thiourea derivatives with a particular goal to detect fluoride under an aqueous environment.
Environmental Science and Pollution Research, 2017
Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by ... more Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by OH radical and fate of product radicals using M06-2X functional along with 6-31+G(d,p) basis set. Intrinsic reaction calculation is done for transition states involving OH-addition reactions which proceed via reaction complexes proceeding to the formation of transition states. The rate constant calculated by using canonical transition state theory at 298 K and 1 atm is found to be 5.67 × 10 −11 cm 3 molecule −1 s −1 which is in good agreement with the experimental rate constant. The atmospheric lifetime of the titled molecule has also been reported in our work.
The Journal of Physical Chemistry C, 2020
Escalation of nitrogen monoxide (NO) concentration into the atmosphere has caused severe environm... more Escalation of nitrogen monoxide (NO) concentration into the atmosphere has caused severe environmental problems. So, it is important to prepare or design a suitable catalytic system to understand t...
Journal of Nanoscience and Nanotechnology, 2020
Tin dioxide nanoclusters are very effective as catalysts for various reactions including CO2 conv... more Tin dioxide nanoclusters are very effective as catalysts for various reactions including CO2 conversion and Friedel-Crafts acylation for pharmaceuticals. The nanoarchitectonics of SnO2 could be controlled by different synthetic strategies. In the current article, we have presented synthesis of SnO2 nanoclusters and their applications in catalysis. We have also reviewed computational studies on SnO2 nanoclusters for using them in nanoarchitectonics and catalytic conversion of CO2 to useful chemicals. Optimized structures of various cluster sizes are presented. The present and future perspectives of SnO2 catalysts in biomass conversions are also given
Molecular Physics, 2017
Dual level of quantum mechanical calculations have been carried out for hydrogen abstraction from... more Dual level of quantum mechanical calculations have been carried out for hydrogen abstraction from Piperazine [HN(CH 2 CH 2) 2 NH] initiated by OH radical. Geometry optimisation and frequency calculations of all species involved in the titled reaction have been performed at M06-2X/6-31+G(d,p) level of theory. For the accuracy in the thermochemistry and kinetics data, single-point energy calculations have been further carried out at coupled cluster CCSD(T) method along with 6-311G(d,p) basis set. An energy profile diagram for the reaction has been plotted along with pre-reactive and postreactive complexes at entrance and exit channels. Intrinsic reaction coordinates (IRCs) calculations have been performed for identification of real transition states that connect it via reactant to product. Our result shows that the H-atom abstraction takes place from the C-H position of Piperazine. The rate constant is calculated using canonical transition state theory (CTST) is found to be 2.86 × 10 −10 cm 3 molecule −1 s −1 which is in good agreement with the reported experimental rate constant (2.38 ± 0.28) × 10 −10 cm 3 molecule −1 s −1 at 298 K. We have also reported rate constant for the temperature range 300-500 K. Using group-balance isodesmic reaction, the standard enthalpies of formation for Piperazine and product radicals generated by hydrogen abstraction are reported. The branching ratios for both reaction channel (i.e. H-abstraction from-CH 2 and-NH position of Piperazine) are found to be 93% and 7%, respectively. The calculated atmospheric life time of Piperazine is found to be 0.97 hour.
Applied Organometallic Chemistry, 2019
A simple and convenient protocol has been developed for ipso-nitration of arylboronic acid cataly... more A simple and convenient protocol has been developed for ipso-nitration of arylboronic acid catalysed by molecular iodine at room temperature, using zirconium oxynitrate as the nitrating species. The protocol is applicable to electronically diverse aryl-and heteroarylboronic acid moieties under mild reaction conditions with good to excellent isolated yields. Furthermore, a theoretical investigation has been performed for the same reaction, and reaction profiles are modelled using modern density functional theory (DFT). DFTbased results support the experimentally observed results.
New Journal of Chemistry, 2018
Inspired by the importance of fluoride detection in aqueous environment, a new methodology is dem... more Inspired by the importance of fluoride detection in aqueous environment, a new methodology is demonstrated by employing the synergistic reaction of fluoride and Cu(ii) salts with a designed Schiff base receptor.
Journal of Theoretical and Computational Chemistry, 2017
A dual-level quantum chemical calculations have been carried out on the initiation of night-time ... more A dual-level quantum chemical calculations have been carried out on the initiation of night-time degradation of 2-chloroethyl ethyl ether (CH3CH2OCH2CH2Cl) via H-abstraction by NO3 radical. Within the scope of density functional theory, the electronic structure of all the species involved in the titled reaction has been optimized at M06-2X functional along with 6-31[Formula: see text]G(d,p) basis set. A higher level of couple cluster CCSD(T) method in conjunction with 6-311[Formula: see text]G(d,p) basis set has been used for the refined energy of the species. All minima and saddle states involved in the reaction channel have been characterized on the potential energy surface (PES). From PES, it is confirmed that H-abstraction from methylene (–CH2–) of ethyl (CH3CH2–) part of CH3CH2OCH2CH2Cl follows the minimum energy path. The rate constants (individual and overall) of the titled reaction are obtained using Canonical Transition State Theory (CTST) over the temperature range of 250–...
New Journal of Chemistry, 2019
An ion detection methodology employing synergistic interaction between copper(ii) ions and fluori... more An ion detection methodology employing synergistic interaction between copper(ii) ions and fluoride with 2,3-dipyrrol-2′-yl-quinoxaline (SR1) is investigated with a particular target to detect fluoride in an aqueous environment.
Chemical Physics Letters, 2019
Single dopant (Rh, Ru and Sn) effect on Pt n + (n = 3 and 4) clusters for CO tolerance. • MN12-SX... more Single dopant (Rh, Ru and Sn) effect on Pt n + (n = 3 and 4) clusters for CO tolerance. • MN12-SX, M06-D3 and TPSSh, functional with def2TZVPP basis set. • Sn doped Pt system exhibit highest decrease in the CO adsorption energy.
![Research paper thumbnail of Tropospheric degradation of HFE-7500[ n -C 3 F 7 CF(OCH 2 CH 3 )CF(CF 3 ) 2 ] initiated by OH radicals and Fate of alkoxy radical [ n -C 3 F 7 CF(OCH(O )CH 3 )CF(CF 3 ) 2 ]: A DFT investigation](https://attachments.academia-assets.com/103150309/thumbnails/1.jpg)
](Journal of Fluorine Chemistry, 2017
Tropospheric degradation of HFE-7500[n-C 3 F 7 CF(OCH 2 CH 3)CF(CF 3) 2 ] initiated by OH radical... more Tropospheric degradation of HFE-7500[n-C 3 F 7 CF(OCH 2 CH 3)CF(CF 3) 2 ] initiated by OH radicals and Fate of alkoxy radical [n-C 3 F 7 CF(OCH(O<ce:glyph name="rad"/>)CH 3)CF(CF 3) 2 ]: A DFT investigation
Computational and Theoretical Chemistry, 2017
Night-time gas-phase reaction of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical has been carried ou... more Night-time gas-phase reaction of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical has been carried out using duallevel of quantum methods. Optimization and frequency calculations are performed at hybrid density functional M06-2X/6-31+G(d,p) level of theory and energy calculations are further refined at CCSD (T)/6-311++G(d,p) level of theory. All the stationary points (both minima and saddle points) have been located and characterized on the potential energy surfaces. The result shows that H-atom abstraction from the AOCH 2 site of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical is thermodynamically and kinetically more favorable reaction pathways than other reaction channels. The atmospheric lifetime, radiative efficiency and global warming potentials (GWPs) have also been reported in this work.
Computational and Theoretical Chemistry, 2017
Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer cluster (P... more Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer cluster (Pt 3) using hybrid density functional theory (DFT) method. Terminal, end on and bridging site of oxygen adsorbed Pt 3 have been employed for the oxidation reaction. We have characterized all the stationary points on the potential energy surface along with transition states for prediction of most suitable CO oxidation pathway. The binding energies are determined for predicting stability of adsorbed oxygen and carbonmonoxide over platinum trimer. Evaluated barrier height calculations on end on oxygen adsorbed platinum cluster have shown minimum activation energy indicating Pt 3 O to have the potentially better catalytic activity for CO oxidation.
Journal of Colloid and Interface Science, 2017
Metallogel of iron-carboxylates was obtained from trans-1,2-cyclohexanedicarboxylic acid in dimet... more Metallogel of iron-carboxylates was obtained from trans-1,2-cyclohexanedicarboxylic acid in dimethylformamide (DMF) at basic condition. Spectroscopic and SEM morphology study of the iron-metallogel revealed that the iron complex with dicarboxylic acid was linked together via carboxylates and led to a supramolecular helical like architecture. The synthesized metallogel served as an excellent template for in-situ reduction of silver ion to silver particles micro to nano scale range. Variation of AgNO3 concentration shepherd to change the morphology of the Ag-particles. AgNO3 concentration was found to affect the shape and size of silver particles. On going from lower to higher concentration shape of silver particles changed from spherical to large agglomerated particles. Cubic shape Ag-particles were found on treatment of 0.05M AgNO3 solution with metallogel. Cubical shape silver particles were found to be effective catalyst for nitro-arene reduction in presence of NaBH4. Density functional theory (DFT) calculations were performed to rationalize the role of Ag-particles in catalytic reduction of 4-nitrophenol to 4-aminophenol. Based on DFT study, we proposed that catalytic reduction occurred via Ag-hydride complex formation. Since metallogels as well as the 4-aminophenol are finding large application in pharmaceuticals industries therefore the current work can provide an alternatives path in production of 4-aminophenols. In addition to this, the synthesis of Ag-nanomaterials using metallogel as template can pave a new direction in the development of nanotechnology and might find wide applications in catalytic industrial processes.
Physical Chemistry Chemical Physics, 2021
Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCO... more Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCOOH via a hydride pathway.
Heterogeneous Nanocatalysis for Energy and Environmental Sustainability, Nov 11, 2022
New Journal of Chemistry
A tetranuclear Zn complex was immobilized into functionalized HUS-7, which showed excellent catal... more A tetranuclear Zn complex was immobilized into functionalized HUS-7, which showed excellent catalytic performance in two different epoxide ring opening reactions.
Molecular Catalysis, 2021
Dalton Transactions, 2021
A transition metal ion based methodology is demonstrated employing cooperative interaction betwee... more A transition metal ion based methodology is demonstrated employing cooperative interaction between metal ions (Ni2+/Cu2+) and fluoride with functionalized thiourea derivatives with a particular goal to detect fluoride under an aqueous environment.
Environmental Science and Pollution Research, 2017
Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by ... more Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by OH radical and fate of product radicals using M06-2X functional along with 6-31+G(d,p) basis set. Intrinsic reaction calculation is done for transition states involving OH-addition reactions which proceed via reaction complexes proceeding to the formation of transition states. The rate constant calculated by using canonical transition state theory at 298 K and 1 atm is found to be 5.67 × 10 −11 cm 3 molecule −1 s −1 which is in good agreement with the experimental rate constant. The atmospheric lifetime of the titled molecule has also been reported in our work.
The Journal of Physical Chemistry C, 2020
Escalation of nitrogen monoxide (NO) concentration into the atmosphere has caused severe environm... more Escalation of nitrogen monoxide (NO) concentration into the atmosphere has caused severe environmental problems. So, it is important to prepare or design a suitable catalytic system to understand t...
Journal of Nanoscience and Nanotechnology, 2020
Tin dioxide nanoclusters are very effective as catalysts for various reactions including CO2 conv... more Tin dioxide nanoclusters are very effective as catalysts for various reactions including CO2 conversion and Friedel-Crafts acylation for pharmaceuticals. The nanoarchitectonics of SnO2 could be controlled by different synthetic strategies. In the current article, we have presented synthesis of SnO2 nanoclusters and their applications in catalysis. We have also reviewed computational studies on SnO2 nanoclusters for using them in nanoarchitectonics and catalytic conversion of CO2 to useful chemicals. Optimized structures of various cluster sizes are presented. The present and future perspectives of SnO2 catalysts in biomass conversions are also given
Molecular Physics, 2017
Dual level of quantum mechanical calculations have been carried out for hydrogen abstraction from... more Dual level of quantum mechanical calculations have been carried out for hydrogen abstraction from Piperazine [HN(CH 2 CH 2) 2 NH] initiated by OH radical. Geometry optimisation and frequency calculations of all species involved in the titled reaction have been performed at M06-2X/6-31+G(d,p) level of theory. For the accuracy in the thermochemistry and kinetics data, single-point energy calculations have been further carried out at coupled cluster CCSD(T) method along with 6-311G(d,p) basis set. An energy profile diagram for the reaction has been plotted along with pre-reactive and postreactive complexes at entrance and exit channels. Intrinsic reaction coordinates (IRCs) calculations have been performed for identification of real transition states that connect it via reactant to product. Our result shows that the H-atom abstraction takes place from the C-H position of Piperazine. The rate constant is calculated using canonical transition state theory (CTST) is found to be 2.86 × 10 −10 cm 3 molecule −1 s −1 which is in good agreement with the reported experimental rate constant (2.38 ± 0.28) × 10 −10 cm 3 molecule −1 s −1 at 298 K. We have also reported rate constant for the temperature range 300-500 K. Using group-balance isodesmic reaction, the standard enthalpies of formation for Piperazine and product radicals generated by hydrogen abstraction are reported. The branching ratios for both reaction channel (i.e. H-abstraction from-CH 2 and-NH position of Piperazine) are found to be 93% and 7%, respectively. The calculated atmospheric life time of Piperazine is found to be 0.97 hour.
Applied Organometallic Chemistry, 2019
A simple and convenient protocol has been developed for ipso-nitration of arylboronic acid cataly... more A simple and convenient protocol has been developed for ipso-nitration of arylboronic acid catalysed by molecular iodine at room temperature, using zirconium oxynitrate as the nitrating species. The protocol is applicable to electronically diverse aryl-and heteroarylboronic acid moieties under mild reaction conditions with good to excellent isolated yields. Furthermore, a theoretical investigation has been performed for the same reaction, and reaction profiles are modelled using modern density functional theory (DFT). DFTbased results support the experimentally observed results.
New Journal of Chemistry, 2018
Inspired by the importance of fluoride detection in aqueous environment, a new methodology is dem... more Inspired by the importance of fluoride detection in aqueous environment, a new methodology is demonstrated by employing the synergistic reaction of fluoride and Cu(ii) salts with a designed Schiff base receptor.
Journal of Theoretical and Computational Chemistry, 2017
A dual-level quantum chemical calculations have been carried out on the initiation of night-time ... more A dual-level quantum chemical calculations have been carried out on the initiation of night-time degradation of 2-chloroethyl ethyl ether (CH3CH2OCH2CH2Cl) via H-abstraction by NO3 radical. Within the scope of density functional theory, the electronic structure of all the species involved in the titled reaction has been optimized at M06-2X functional along with 6-31[Formula: see text]G(d,p) basis set. A higher level of couple cluster CCSD(T) method in conjunction with 6-311[Formula: see text]G(d,p) basis set has been used for the refined energy of the species. All minima and saddle states involved in the reaction channel have been characterized on the potential energy surface (PES). From PES, it is confirmed that H-abstraction from methylene (–CH2–) of ethyl (CH3CH2–) part of CH3CH2OCH2CH2Cl follows the minimum energy path. The rate constants (individual and overall) of the titled reaction are obtained using Canonical Transition State Theory (CTST) over the temperature range of 250–...
New Journal of Chemistry, 2019
An ion detection methodology employing synergistic interaction between copper(ii) ions and fluori... more An ion detection methodology employing synergistic interaction between copper(ii) ions and fluoride with 2,3-dipyrrol-2′-yl-quinoxaline (SR1) is investigated with a particular target to detect fluoride in an aqueous environment.
Chemical Physics Letters, 2019
Single dopant (Rh, Ru and Sn) effect on Pt n + (n = 3 and 4) clusters for CO tolerance. • MN12-SX... more Single dopant (Rh, Ru and Sn) effect on Pt n + (n = 3 and 4) clusters for CO tolerance. • MN12-SX, M06-D3 and TPSSh, functional with def2TZVPP basis set. • Sn doped Pt system exhibit highest decrease in the CO adsorption energy.
Journal of Fluorine Chemistry, 2017
Tropospheric degradation of HFE-7500[n-C 3 F 7 CF(OCH 2 CH 3)CF(CF 3) 2 ] initiated by OH radical... more Tropospheric degradation of HFE-7500[n-C 3 F 7 CF(OCH 2 CH 3)CF(CF 3) 2 ] initiated by OH radicals and Fate of alkoxy radical [n-C 3 F 7 CF(OCH(O<ce:glyph name="rad"/>)CH 3)CF(CF 3) 2 ]: A DFT investigation
Computational and Theoretical Chemistry, 2017
Night-time gas-phase reaction of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical has been carried ou... more Night-time gas-phase reaction of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical has been carried out using duallevel of quantum methods. Optimization and frequency calculations are performed at hybrid density functional M06-2X/6-31+G(d,p) level of theory and energy calculations are further refined at CCSD (T)/6-311++G(d,p) level of theory. All the stationary points (both minima and saddle points) have been located and characterized on the potential energy surfaces. The result shows that H-atom abstraction from the AOCH 2 site of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical is thermodynamically and kinetically more favorable reaction pathways than other reaction channels. The atmospheric lifetime, radiative efficiency and global warming potentials (GWPs) have also been reported in this work.
Computational and Theoretical Chemistry, 2017
Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer cluster (P... more Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer cluster (Pt 3) using hybrid density functional theory (DFT) method. Terminal, end on and bridging site of oxygen adsorbed Pt 3 have been employed for the oxidation reaction. We have characterized all the stationary points on the potential energy surface along with transition states for prediction of most suitable CO oxidation pathway. The binding energies are determined for predicting stability of adsorbed oxygen and carbonmonoxide over platinum trimer. Evaluated barrier height calculations on end on oxygen adsorbed platinum cluster have shown minimum activation energy indicating Pt 3 O to have the potentially better catalytic activity for CO oxidation.
Journal of Colloid and Interface Science, 2017
Metallogel of iron-carboxylates was obtained from trans-1,2-cyclohexanedicarboxylic acid in dimet... more Metallogel of iron-carboxylates was obtained from trans-1,2-cyclohexanedicarboxylic acid in dimethylformamide (DMF) at basic condition. Spectroscopic and SEM morphology study of the iron-metallogel revealed that the iron complex with dicarboxylic acid was linked together via carboxylates and led to a supramolecular helical like architecture. The synthesized metallogel served as an excellent template for in-situ reduction of silver ion to silver particles micro to nano scale range. Variation of AgNO3 concentration shepherd to change the morphology of the Ag-particles. AgNO3 concentration was found to affect the shape and size of silver particles. On going from lower to higher concentration shape of silver particles changed from spherical to large agglomerated particles. Cubic shape Ag-particles were found on treatment of 0.05M AgNO3 solution with metallogel. Cubical shape silver particles were found to be effective catalyst for nitro-arene reduction in presence of NaBH4. Density functional theory (DFT) calculations were performed to rationalize the role of Ag-particles in catalytic reduction of 4-nitrophenol to 4-aminophenol. Based on DFT study, we proposed that catalytic reduction occurred via Ag-hydride complex formation. Since metallogels as well as the 4-aminophenol are finding large application in pharmaceuticals industries therefore the current work can provide an alternatives path in production of 4-aminophenols. In addition to this, the synthesis of Ag-nanomaterials using metallogel as template can pave a new direction in the development of nanotechnology and might find wide applications in catalytic industrial processes.
Physical Chemistry Chemical Physics, 2021
Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCO... more Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCOOH via a hydride pathway.