Concerted vs sequential four-center reactions: A computational study of high-energy dynamics

Tamar Raz, R. D. Levine*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)13713-13715
Number of pages3
JournalJournal of Physical Chemistry
Volume99
Issue number37
DOIs
StatePublished - 1995

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