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

Marco Pagliai, Simone Raugei, Gianni Cardini, Vincenzo Schettino

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

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
Volume630
DOIs
Publication statusPublished - Jul 25 2003

Fingerprint

Molecular Dynamics Simulation
Molecular dynamics
Railroad cars
molecular dynamics
life (durability)
Halogens
Water
halogens
water
Hydrogen
Substitution reactions
substitutes
Molecules
Computer simulation
hydrogen
estimates
molecules
simulation
interactions

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Car-parrinello molecular dynamics on the SN2 reaction Cl- + CH3Br in water. / Pagliai, Marco; Raugei, Simone; Cardini, Gianni; Schettino, Vincenzo.

In: Journal of Molecular Structure: THEOCHEM, Vol. 630, 25.07.2003, p. 141-149.

Research output: Contribution to journalArticle

Pagliai, Marco ; Raugei, Simone ; Cardini, Gianni ; Schettino, Vincenzo. / Car-parrinello molecular dynamics on the SN2 reaction Cl- + CH3Br in water. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 630. pp. 141-149.
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