Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals

被引：2
|
作者：
Wang, Li [1 ]
Zhang, Ting [1 ]
Wen, Jinmiao [1 ]
He, Hongqing [2 ]
Zhang, Jinglai [1 ]
机构：
[1] Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China
[2] Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
来源：
JOURNAL OF FLUORINE CHEMISTRY | 2014年 / 168卷
基金：
中国国家自然科学基金;
关键词：
H-abstraction; CF3CF2CH2OCHF2; Direct dynamics; Rate constants; TRANSITION-STATE THEORY; RATE CONSTANTS; CL ATOMS; DECOMPOSITION KINETICS; ATMOSPHERIC CHEMISTRY; THERMAL-DECOMPOSITION; ALKOXY RADICALS; HYDROFLUOROETHERS; DEGRADATION; DENSITY;
D O I：
10.1016/j.jfluchem.2014.08.024
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A theoretical study on the mechanism and dynamics properties of the gas-phase reaction of CF3CF2CH2OCHF2 + OH is performed by using BMK method with the 6-311+G(d,p) basis set. The energy is further refined by the BMC-CCSD theory on the basis of the optimized structures. There are two kinds of H-abstraction channels and two displacement channels. The reactivity of displacement and H-abstraction reaction is compared from both the thermodynamic and kinetic viewpoints. The contributions from displacement channels are negligible. For both H-abstraction channels, the H-abstraction from -CH2- site is more favorable than that from -CHF2 site. The rate constants of title reaction are firstly determined by theoretical method in a wide temperature range. (C) 2014 Published by Elsevier B.V.
引用
收藏
页码：25 / 33
页数：9
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