ABINITIO QUANTUM-CHEMICAL STUDY OF THE UNIMOLECULAR PYROLYSIS MECHANISMS OF FLUOROFORMIC AND CHLOROFORMIC ACID

被引：13

作者：

FRANCISCO, JS

GHOUL, WA

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

CHEMICAL PHYSICS | 1991年 / 157卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(91)87133-G

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Reaction pathways for the decomposition of fluoroformic and chloroformic acids, FC(O)OH and ClC(O)OH, have been studied using ab initio methods. Equilibrium geometries and transition state structures have been fully optimized at the Hartree-Fock and second-order Moller-Plesset levels of theory. The most favorable reaction pathway is molecular dissociation into CO2 and hydrogen halide (HF or HCl). Dissociation into radical fragments are energetically non-favorable processes.

引用

页码：89 / 98

页数：10

共 12 条

[1] AN EXAMINATION OF PRIMARY AND SECONDARY DISSOCIATION PATHWAYS OF TRIFLUOROMETHANOL - IDENTIFICATION OF PLAUSIBLE ROUTES LEADING TO THE FORMATION OF HYDROGEN-FLUORIDE [J].