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.

引用

页码：123 / 129

页数：7

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