Computation revealed a case where kinetic selectivity is controlled by dynamics: Isomerization of benzylideneanilines

被引：16

作者：

Ammal, Salai Cheettu ^{[1
]}

Yamataka, Hiroshi ^{[1
]}

机构：

[1] Rikkyo Univ, Dept Chem, Toshima Ku, Tokyo 1718501, Japan

来源：

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY | 2006年 / 2006卷 / 19期

关键词：

isomerization; transition state; molecular dynamics; reaction mechanism; selectivity;

D O I：

10.1002/ejoc.200600419

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The cis-trans isomerization of benzyhdeneaniline proceeds via a single transition state to afford two conformational isomers on the potential energy surface. Ab initio molecular dynamic simulations revealed that the observed kinetic selectivity of the two conformers for each of the cis and trans isomers is not governed by the relative stabilities of two independent transition states that would lead to the two conformers, respectively, but by the reaction dynamics. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006).

引用

页码：4327 / 4330

页数：4

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