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RISS 인기검색어
- 검색키워드
- 저자 : Hari Ji Singh (검색결과 6 건)
- 무료
- 기관 내 무료
- 유료
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Singh, Hari Ji,Tiwari, Laxmi,Rao, Pradeep Kumar Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
Hydrofluoroethers (HFEs) are developed as a suitable for the replacement of environmentally hazardous CFCs and are termed as third generation refrigerants. One of the major products of decomposition of HFEs in the atmosphere is a fluoroester. The present study relates to the OH and Cl initiated oxidation of $CF_3C(O)OCH_2CF_3$ formed from the oxidation of HFE-356mff. The latter is used as a solvent in the industry and reaches the atmosphere without any degradation. Kinetics of the titled molecule has been studied at MPWB1K/6-31+G(d,p) level of theory. Single point energy calculations have been made at G2(MP2) level of theory and barrier heights are determined. The rate constants are calculated using canonical transition state theory. Tunnelling correction are made using one-dimensional Eckart potential barrier. The rate constant calculated during the present study are compared with the experimental values determined using relative rate method and FTIR detection technique.
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Ab Initio Study on the Thermal Decomposition of CH<sub>3</sub>CF<sub>2</sub>O Radical
Singh, Hari Ji,Mishra, Bhupesh Kumar,Gour, Nand Kishor Korean Chemical Society 2009 Bulletin of the Korean Chemical Society Vol.30 No.12
The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.
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Singh, Hari Ji,Mishra, Bhupesh Kumar,Rao, Pradeep Kumar Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.12
Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.
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Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical
Hari Ji Singh,Bhupesh Kumar Mishra,Pradeep Kumar Rao 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.12
Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be 5.47 × 10‒12 cm3 molecule‒1s‒1 at 298 K and 1 atm.
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Ab Initio Study on the Thermal Decomposition of CH3CF2O Radical
Hari Ji Singh,Bhupesh Kumar Mishra,Nand Kishor Gour 대한화학회 2009 Bulletin of the Korean Chemical Society Vol.30 No.12
The decomposition reaction mechanism of CH3CF2O radical formed from hydroflurocarbon, CH3CHF2 (HFC- 152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 × 104 s-1. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.
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Hari Ji Singh,Laxmi Tiwari,Pradeep Kumar Rao 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.5
Hydrofluoroethers (HFEs) are developed as a suitable for the replacement of environmentally hazardous CFCs and are termed as third generation refrigerants. One of the major products of decomposition of HFEs in the atmosphere is a fluoroester. The present study relates to the OH and Cl initiated oxidation of CF3C(O)OCH2CF3 formed from the oxidation of HFE-356mff. The latter is used as a solvent in the industry and reaches the atmosphere without any degradation. Kinetics of the titled molecule has been studied at MPWB1K/6- 31+G(d,p) level of theory. Single point energy calculations have been made at G2(MP2) level of theory and barrier heights are determined. The rate constants are calculated using canonical transition state theory. Tunnelling correction are made using one-dimensional Eckart potential barrier. The rate constant calculated during the present study are compared with the experimental values determined using relative rate method and FTIR detection technique.
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