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

被引：13

作者：

Pagliai, M

Raugei, S

Cardini, G

Schettino, V

机构：

[1] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50121 Florence, Italy

[2] European Lab Nonlinear Spect, I-50125 Florence, Italy

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 22期

关键词：

D O I：

10.1039/b105617b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio molecular dynamics calculations are reported for the S(N)2 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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页码：4870 / 4873

页数：4

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