Theoretical study of the reactivity of hydrocarbon and oxygenated alkoxy radicals:: Comparison of the isomerization and the β-C-H bond dissociation pathways

被引：4
|
作者：
Thiriot, E
Canneaux, S
Hénon, E
Bohr, F
机构：
[1] UHP, CNRS, UMR 7565, Equipe Chim & Biochim Theor, F-54506 Vandoeuvre Les Nancy, France
[2] Univ Reims, F-51687 Reims, France
来源：
REACTION KINETICS AND CATALYSIS LETTERS | 2005年 / 85卷 / 01期
关键词：
alkoxy; isomerization; beta-C-H dissociation; ab initio;
D O I：
10.1007/s11144-005-0251-0
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：
We show the presence of an ether group in alkoxy radicals significantly lowers the activation energy of the beta-C-H dissociation and only slightly increases the isomerization barrier. Moreover, a 1-6 isomerization mechanism involving a 7-membered transition state may compete with the usual 1-5 isomerization.
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页码：123 / 129
页数：7
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