A theoretical study on the mechanism and dynamics of reactions (CF3)2CHOCH2F/(CF3)2CHOCHF2 with OH radical

被引：2

作者：

Wang, Chunzhang ^{[1
]}

Wen, Jinmiao ^{[1
]}

He, Hongqing ^{[2
]}

Wang, Li ^{[1
]}

机构：

[1] Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng, Peoples R China

[2] Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan Inst Phys & Math, Wuhan, Peoples R China

来源：

MOLECULAR PHYSICS | 2014年 / 112卷 / 22期

基金：

中国国家自然科学基金;

关键词：

direct dynamics method; density functional theory; rate constants; TRANSITION-STATE THEORY; SEVOFLURANE; DESFLURANE; ISOFLURANE; LIFETIMES; KINETICS; DENSITY; RATES;

D O I：

10.1080/00268976.2014.925148

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：

The information related with the mechanism of reactions (CF3)(2)CHOCH2F + OH (R1) and (CF3)(2)CHOCHF2 + OH (R2) was explored theoretically at the BMC-CCSD//BMK/6-311 + G(d,p) level. Based on the optimised structures, energies, and other information, the rate constants were evaluated by the canonical variational transition-state theory with small curvature tunneling contributions in a temperature range of 220-2000K. For each reaction, there are both hydrogen-abstraction and displacement channels. In addition, more than one hydrogen atom can be abstracted. The relationship between hydrogen abstraction and displacement, between different hydrogen-abstraction channels, and between reactions R1 and R2 are elucidated.

引用

页码：2987 / 2996

页数：10

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