Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules

Misako Aida, Hiroshi Yamataka, Michel Dupuis

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Abstract

Ab initio molecular dynamics (MD) simulations were performed on the hydrolysis of methyl chloride (CH3Cl) with explicit consideration of three water molecules to understand the dynamics of the reaction and the role of solvent molecules in SN2 reactions in solution. The simulations clearly showed the existence and dynamical characteristics of two nearly concerted proton transfers involving the attacking water molecule and the solvent water molecules on the way to formation of the products. Observation of these proton transfers points clearly to the need for an explicit quantum chemical treatment of at least a few solvent water molecules to describe methyl chloride solvolysis.

Original languageEnglish
Pages (from-to)474-480
Number of pages7
JournalChemical Physics Letters
Volume292
Issue number4-6
DOIs
Publication statusPublished - Jan 1 1998

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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