Car-parrinello molecular dynamics on the SN2 reaction Cl- + CH3Br in water

Marco Pagliai, Simone Raugei, Gianni Cardini, Vincenzo Schettino

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


The results of the analysis of ab initio molecular dynamics simulations of the transition state of a bimolecular nuclear substitution reaction in water are discussed and a lower limit for the life-time of the hydrogen bonded interactions between the halogens and the surrounding water molecules is estimated. A new function is introduced to compute a lower estimate of the H-bond life-time and compared with the results of the traditional one.

Original languageEnglish
Pages (from-to)141-149
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - Jul 25 2003


  • Bimolecular nucleophilic substitution
  • Electron Localisation Function
  • Molecular dynamics simulations

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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