Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

被引：8

作者：

Sun, Hao ^{[1
]}

He, Hongqing ^{[2
]}

Pan, Yaru ^{[1
]}

Pan, Xlurnel ^{[1
]}

Li, Zessheng ^{[2
]}

Wang, Rongshun ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China

[2] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 450卷 / 4-6期

基金：

中国国家自然科学基金; 俄罗斯科学基金会;

关键词：

D O I：

10.1016/j.cplett.2007.11.003

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：

A direct dynamics method is employed to study the hydrogen abstraction reaction of CH3CH2F+Cl. Three distinct transition states are located, one for alpha-H abstraction and two for beta-H abstraction. The potential energy surface (PES) information is obtained at the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p), CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) and G2//MP2/6-311G(d,p) level. Based on the QCISD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) results, the rate constants of the three reaction channels are evaluated by using the canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the temperature range of 220-2800 K. The calculated results indicate that a-H abstraction dominates the total reaction almost over the whole temperature range. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：186 / 191

页数：6

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