One transition state leading to two product states: Ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride

Hiroshi Yamataka, Misako Aida, Michel Dupuis

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Abstract

Ab initio molecular dynamics (MD) simulations for the reaction of formaldehyde radical anion and methyl chloride indicate that trajectories starting from a well-characterized single transition state reach either an electron-transfer (ET) product or a C-substituted SN2 product. The two kinds of trajectories have different characteristics. Trajectories which lead to the SN2 product state are simple, with C-C bond formation and C-Cl bond breaking essentially completed within 50 fs. By contrast, trajectories leading to the ET product are more complex with a sudden electron reorganization taking place around 15-30 fs; the major bonding changes and electron and spin reorganization are completed after 250 fs.

Original languageEnglish
Pages (from-to)583-587
Number of pages5
JournalChemical Physics Letters
Volume300
Issue number5-6
DOIs
Publication statusPublished - Feb 12 1999

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ASJC Scopus subject areas

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

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