Ab initio calculation of activation energy for an SN2 reaction

被引：59

作者：

Dedieu, A. ^{[1
]}

Veillard, A. ^{[1
]}

机构：

[1] Univ Strasbourg 1, Inst Chim, F-67 Strasbourg, France

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 06期

关键词：

D O I：

10.1016/0009-2614(70)85156-9

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：

The activation energy of the SN2 reaction F- + CH3F -> FCH3 + F- is found equal to 7.9 kcal/mole through ab initio calculations of the reactants and of the transition state [FCH3F](-). This value results almost solely from the contribution of d-type polarization functions.

引用

页码：328 / 330

页数：3

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