Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2

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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Ab initio molecular dynamics calculations are reported for the SN2 reaction Cl- + Cl2CH2. By inspection of the electronic distribution along the reaction profile the formation of a weak H-bond with the incoming chloride ion is demonstrated. It has also been found that the recently proposed HCTH functional gives a suitable semi-quantitative description of this reaction.

Original languageEnglish
Pages (from-to)4870-4873
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number22
DOIs
Publication statusPublished - 2001

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Molecular dynamics
Chlorides
Railroad cars
Inspection
Ions
molecular dynamics
inspection
chlorides
profiles
electronics
ions

ASJC Scopus subject areas

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

Cite this

Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 . / Pagliai, M.; Raugei, Simone; Cardini, G.; Schettino, V.

In: Physical Chemistry Chemical Physics, Vol. 3, No. 22, 2001, p. 4870-4873.

Research output: Contribution to journalArticle

Pagliai, M. ; Raugei, Simone ; Cardini, G. ; Schettino, V. / Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 . In: Physical Chemistry Chemical Physics. 2001 ; Vol. 3, No. 22. pp. 4870-4873.
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