Theoretical study of the kinetics for the hydrogen abstraction of 1,1,1,2-tetrafluoroethane (HFC-134a) by hydroxyl radical

被引：4
|
作者：
Zhang, Linlin [1 ]
Li, Shujin [1 ]
机构：
[1] Suzhou Univ, Dept Chem, Suzhou 215006, Jiangsu, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 869卷 / 1-3期
关键词：
1,1,1,2-Tetrafluoroethane; Hydroxyl radical; Kinetics; Ab initio;
D O I：
10.1016/j.theochem.2008.08.012
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：
The hydrogen abstraction reaction of 1,1,1,2 -tetrafluoroethane (HFC-134a) with hydroxyl radical is studied by theoretical calculations. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactants, transition state. and products are calculated using high-level ab initio methods. Rate constants for the temperatures from 2 10 to 1000 K are calculated using classical transition state theory with Eckart tunneling corrections, fitted in an expression k(T) = 6.14 x 10(-27) x T(4.70)e((153/T)) cm(3) molecule(-1) s(-1), and are in reasonable agreement with the available experimental values. (C) 2008 Elsevier B.V. All rights reserved.
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页码：6 / 10
页数：5
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