Ab Initio Study of the Oxygen Atom Abstracting Hydrogen from Difluoromethane and Dichloromethane  

作　　者：Jian Hua ZHOU Jing Zhong GUO Xiao Ping ZHANG Hong Ming YIN Chuan Pu LIU Yue Shu GU(Department of Chemistry, Shandong University, Jinan, 250100) 

出　　处：《Chinese Chemical Letters》1998年第9期855-857,共3页中国化学快报（英文版）

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 2.8721x10(-21) and 4.2522x10(-20) cm(3)/molecule-s at 298 K, respectively.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 2.8721x10(-21) and 4.2522x10(-20) cm(3)/molecule-s at 298 K, respectively.

关 键 词：ab initio study abstracting reaction 

分 类 号：O621[理学—有机化学]