Dual level direct dynamics study of gas phase reaction of CF3CH2OCH2CF3 with Cl atoms and atmospheric degradation of CF3CH2OCH2CF3

被引：6

作者：

Lily, Makroni ^{[1
]}

Baidya, Bidisha ^{[1
]}

Chandra, Asit K. ^{[1
]}

机构：

[1] North Eastern Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 721卷

关键词：

Kinetics; CF3CH2OCH2CF3; Cl Atoms; Variational transition state theory; Atmospheric degradation; GLOBAL WARMING POTENTIALS; INITIATED OXIDATION; CHLORINE ATOMS; RATE CONSTANTS; OH RADICALS; UV SPECTRA; HYDROFLUOROETHERS; THERMOCHEMISTRY; KINETICS; CHEMISTRY;

D O I：

10.1016/j.cplett.2019.02.037

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 kinetics and mechanism of H-abstraction reaction between CF3CH2OCH2CF3 and Cl atoms are studied in the temperature range of 250-1000 K using CCSD(T)//BHandHLY/6-311 + + G(d, p) method and canonical variational transition state theory (CVT). Two potential pathways are observed for H-abstraction reaction and one of them is the predominant channel over the whole temperature range. IRC calculation reveals an indirect reaction process through the formation of pre- and post-reaction complexes. The calculated rate coefficient k(Cl) = 6.95 x 10(-13) cm(3) molecule(-1) s(-1) is in good agreement with the experimental results. Reaction with Cl atoms may constitute a significant sink in the marine boundary layer.

引用

页码：141 / 148

页数：8

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