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

被引：0

作者：

Jian Hua ZHOU

Jing Zhong GUO

Xiao Ping ZHANG

Hong Ming YIN

Chuan Pu LIU

Yue Shu GUDepartment of Chemistry Shandong University Jinan ^{[250100
]}

机构：

来源：

ChineseChemicalLetters | 1998年 / 09期

关键词：

ab initio study; abstracting reaction;

D O I：

暂无

中图分类号：

O621 [有机化学一般性问题];

学科分类号：

070303 ; 081704 ;

摘要：

The three potential surfaces for reactions of the O atom to abstract H atoms from CH2F2and CH2Cl2 were studied using the ab initio method. The frequencies, geometries and energies ofall species are calculated. The best estimates of the heat of reactions are 30.92 KJ/mol and 13.01KJ/mol, and, the best potential barrier heights for both reactions are calculated to be 74.50 KJ/moland 67.22 KJ/mol, respectively. the second-order rate coefficients calculated are 2.8721×10-21 and4.2522×10-20 cm3/molecule-s at 298 K, respectively.

引用

页码：855 / 857

页数：3