Transition state dynamics and a QM/MM model for the Cl- + C 2H5Cl SN2 reaction

Lipeng Sun, Eunkyung Chang, Kihyung Song, William L. Hase

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

A MP2/6-31G* direct dynamics simulation is used to study the dynamics of the central barrier [Cl-C2H5-ClI- for the Cl- + C2H5 SN2 reaction. The majority of the trajectories move off the central barrier to form the Cl -C2H5Cl--C2H 5Cl complex and appear to undergo efficient IVR as assumed by RRKM theory. However, some of the trajectories move directly to products without forming the complex, a non-RRKM result. A hydrogen atom link-atom QM/MM model is described for studying the dynamics of [X-CH2R-Y]- central barriers with the -R substituent. The model is used to calculate vibrational frequencies for the [Cl-C2H5-Cl]- central barrier.

Original languageEnglish
Pages (from-to)891-899
Number of pages9
JournalCanadian Journal of Chemistry
Volume82
Issue number6
DOIs
StatePublished - Jun 2004

Keywords

  • Central barrier dynamics
  • Direct dynamics classical trajectories
  • QM/MM model
  • RRKM theory
  • S2 reaction dynamics

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