Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations

Hiroshi Yamataka, Misako Aida, Michel Dupuis

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O.- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2- like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a two-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The two-step process depends on the amount of energy that goes into the C-C stretching mode.

Original languageEnglish
Pages (from-to)310-316
Number of pages7
JournalChemical Physics Letters
Volume353
Issue number3-4
DOIs
Publication statusPublished - Feb 19 2002

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ASJC Scopus subject areas

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

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