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

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

doi:10.1039/b105617b

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

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

12 Citations (Scopus)

Abstract

Ab initio molecular dynamics calculations are reported for the S_N2 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 language	English
Pages (from-to)	4870-4873
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	3
Issue number	22
DOIs	https://doi.org/10.1039/b105617b
Publication status	Published - 2001

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics

Cite this

Pagliai, M., Raugei, S., Cardini, G., & Schettino, V. (2001). Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 . Physical Chemistry Chemical Physics, 3(22), 4870-4873. https://doi.org/10.1039/b105617b

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Access to Document

10.1039/b105617b