Car-Parrinello molecular dynamics of the S(N)2 reaction Cl-+Cl2CH2

Authors
Pagliai, M Raugei, S Cardini, G Schettino, V
Citation
M. Pagliai et al., Car-Parrinello molecular dynamics of the S(N)2 reaction Cl-+Cl2CH2, PHYS CHEM P, 3(22), 2001, pp. 4870-4873
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
3
Issue
22
Year of publication
2001
Pages
4870 - 4873
Database
ISI
SICI code
1463-9076(2001)3:22<4870:CMDOTS>2.0.ZU;2-1
Abstract
Ab initio molecular dynamics calculations are reported for the S(N)2 reacti on Cl- + Cl2CH2. By inspection of the electronic distribution along the rea ction 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 fu nctional gives a suitable semi-quantitative description of this reaction.