Theoretical study on the mechanism of the reaction acetone plus OH: Channels towards the formation of methanol

被引：3

作者：

Canneaux, S ^{[1
]}

Henon, E ^{[1
]}

Bohr, F ^{[1
]}

机构：

[1] Univ Reims, UMR CNRS 6089, UFR Sci Exactes & Nat, Equipe Chim Theor, F-51687 Reims 2, France

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 2004年 / 82卷 / 01期

关键词：

acetone; methanol; ab initio; transition state;

D O I：

10.1023/B:REAC.0000028811.67299.b2

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：

Two possible pathways for the acetone + OH reaction towards the formation of methanol have been examined theoretically. Our results show that both channels are characterized by a substantial activation barrier and reject the possibility of a significant CH3CO + CH3OH channel.

引用

页码：105 / 110

页数：6

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