引用本文:
Jian Hua ZHOU, Jing Zhong GUO, Xiao Ping ZHANG, Hong Ming YIN, Chuan Pu LIU, Yue Shu GU. Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane[J]. Chinese Chemical Letters,
1998, 9(9): 855-857.
Citation: Jian Hua ZHOU, Jing Zhong GUO, Xiao Ping ZHANG, Hong Ming YIN, Chuan Pu LIU, Yue Shu GU. Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane[J]. Chinese Chemical Letters, 1998, 9(9): 855-857.
Citation: Jian Hua ZHOU, Jing Zhong GUO, Xiao Ping ZHANG, Hong Ming YIN, Chuan Pu LIU, Yue Shu GU. Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane[J]. Chinese Chemical Letters, 1998, 9(9): 855-857.
Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane
摘要:
The three potential surfaces for reactions of the O atom to abstract H atoms from CH2F2 and CH2Cl2 were studied using the ab initio method. The frequencies, geometries and energies of all species are calculated. The best estimates of the heat of reactions are 30.92 KJ/mol and 13.01 KJ/mol, and, the best potential barrier heights for both reactions are calculated to be 74.50 KJ/mol and 67.22 KJ/mol, respectively, the second-order rate coefficients calculated are 2.8721×10-21 and 4.2522×10-20cm3/molecule-s at 298 K, respectively.
English
Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane
Abstract:
The three potential surfaces for reactions of the O atom to abstract H atoms from CH2F2 and CH2Cl2 were studied using the ab initio method. The frequencies, geometries and energies of all species are calculated. The best estimates of the heat of reactions are 30.92 KJ/mol and 13.01 KJ/mol, and, the best potential barrier heights for both reactions are calculated to be 74.50 KJ/mol and 67.22 KJ/mol, respectively, the second-order rate coefficients calculated are 2.8721×10-21 and 4.2522×10-20cm3/molecule-s at 298 K, respectively.
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Key words:
- ab initio study
- / abstracting reaction
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