Computation revealed a case where kinetic selectivity is controlled by dynamics: Isomerization of benzylideneanilines
Computation revealed a case where kinetic selectivity is controlled by dynamics: Isomerization of benzylideneanilines
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DOI：
10.1002/ejoc.200600419
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发表时间：
2006-09-25
影响因子：
2.8
通讯作者：
Yamataka, Hiroshi
中科院分区：
文献类型：
--
作者：
Ammal, Salai Cheettu;Yamataka, Hiroshi
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).
