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：
俄罗斯科学基金会; 中国国家自然科学基金;
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
收藏
页码：186 / 191
页数：6
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