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

Research output: Contribution to journalArticle

45 Citations (Scopus)

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
Publication statusPublished - Feb 12 1999

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Methyl Chloride
methyl chloride
formaldehyde
Formaldehyde
Anions
Molecular dynamics
chlorides
Trajectories
trajectories
molecular dynamics
anions
Electrons
Computer simulation
products
electron transfer
simulation
Electron transitions
electrons

ASJC Scopus subject areas

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

Cite this

One transition state leading to two product states : Ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride. / Yamataka, Hiroshi; Aida, Misako; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 300, No. 5-6, 12.02.1999, p. 583-587.

Research output: Contribution to journalArticle

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