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.

引用

页码：6 / 10

页数：5

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