Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN

M. Pagliai, Simone Raugei, G. Cardini, V. Schettino

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Ab-initio molecular dynamics has been used to investigate the SN2 reaction Cl- + ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311 + G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl- + CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The ∼0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed.

Original languageEnglish
Pages (from-to)2559-2566
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number13
DOIs
Publication statusPublished - 2001

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Molecular dynamics
molecular dynamics
electron distribution
functionals
Electrons
energy
profiles

ASJC Scopus subject areas

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

Cite this

Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN. / Pagliai, M.; Raugei, Simone; Cardini, G.; Schettino, V.

In: Physical Chemistry Chemical Physics, Vol. 3, No. 13, 2001, p. 2559-2566.

Research output: Contribution to journalArticle

Pagliai, M. ; Raugei, Simone ; Cardini, G. ; Schettino, V. / Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN. In: Physical Chemistry Chemical Physics. 2001 ; Vol. 3, No. 13. pp. 2559-2566.
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