Theoretical studies on atmospheric chemistry of CHF2CF2CH2OH: Reaction with OH radicals, lifetime and global warming potentials

被引：10
|
作者：
Baidya, Bidisha [1 ]
Lily, Makroni [2 ]
Chandra, Asit K. [1 ]
机构：
[1] North Eastern Hill Univ, Ctr Adv Studies Chem, Shillong 793022, Meghalaya, India
[2] Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1119卷
关键词：
H-abstraction reaction; Kinetics; CHF2CF2CH2OH; OH radical; Atmospheric lifetime; Global warming potential; GAS-PHASE REACTIONS; CL ATOMS; HYDROGEN ABSTRACTION; DENSITY FUNCTIONALS; RATE COEFFICIENTS; DIRECT DYNAMICS; UV SPECTRA; KINETICS; CF3CF2CH2OH; HYDROFLUOROETHERS;
D O I：
10.1016/j.comptc.2017.09.012
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：
Theoretical investigations are carried out on the kinetics, mechanism and thermochemistry of the hydrogen abstraction reactions of CHF2CF2CH2OH with the OH radical using DFT based M06-2X/6-311++G(d, 1))//6-31+G(d,p) method. Two most stable conformers of CHF2CF2CH2OH are considered in our study. The possible H-abstraction reaction channels are identified and the rate coefficients are determined over a range of temperature 250-500 K. The. heats of formation for CHF2CF2CH2OH molecule and CF2CF2CH2OH, CHF2CF2CHOH and CHF2CF2CH2O radicals have been calculated for the first time. The atmospheric lifetime and global warming potential of CHF2CF2CH2OH in 100-year. time horizon have also been reported. (C) 2017 Elsevier B.V. All rights reserved.
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页码：1 / 9
页数：9
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