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 › peer-review

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

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics

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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.",

author = "M. Pagliai and Simone Raugei and G. Cardini and V. Schettino",

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AU - Raugei, Simone

AU - Cardini, G.

AU - Schettino, V.

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AB - 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.

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

Abstract

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