CONCERTED VS SEQUENTIAL 4-CENTER REACTIONS - A COMPUTATIONAL STUDY OF HIGH-ENERGY DYNAMICS

被引：29

作者：

RAZ, T ^{[1
]}

LEVINE, RD ^{[1
]}

机构：

[1] HEBREW UNIV JERUSALEM,FRITZ HABER RES CTR MOLEC DYNAM,IL-91904 JERUSALEM,ISRAEL

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 37期

关键词：

D O I：

10.1021/j100037a019

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：

Cluster impact activation of high-energy chemical reactions is suggested by our simulations to provide an effective process. For four-center rearrangements it is shown that the reaction can proceed by both a concerted and a two-step mechanism. The relative importance of the two mechanisms is shown to be a stereodynamic effect, governed by the nature of the cluster atoms. The energetics of the two paths are rather similar, and one can therefore control the mechanism by the choice of initial conditions.

引用

页码：13713 / 13715

页数：3

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