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

Misako Aida, Hiroshi Yamataka, Michel Dupuis

Research output: Contribution to journalArticle

44 Citations (Scopus)

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
Publication statusPublished - 1998

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Methyl Chloride
methyl chloride
hydrolysis
Molecular dynamics
Hydrolysis
molecular dynamics
Molecules
Water
Computer simulation
Proton transfer
water
molecules
simulation
solvolysis
protons
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules. / Aida, Misako; Yamataka, Hiroshi; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 292, No. 4-6, 1998, p. 474-480.

Research output: Contribution to journalArticle

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