Theoretical studies on nucleophilic vinylic fluoride substitution

被引：0

作者：

Tang, TH

Fu, XY

机构：

[1] TIANJIN NORMAL UNIV, DEPT CHEM, TIANJIN 300074, PEOPLES R CHINA

[2] BEIJING NORMAL UNIV, DEPT CHEM, BEIJING 100875, PEOPLES R CHINA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 392卷

关键词：

ab initio; density functional calculation; electron density; nucleophilic substitution; vinyl fluoride;

D O I：

暂无

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 reaction of vinyl fluoride with CN- has been studied by using the DFT B3YLP/6-31 + G(d) method. Topological features of the electron density distribution p(r) and the analysis of the Laplacian concentration -del(2)p(r) have also been utilized for describing this reaction. The results show that this nucleophilic substitution is mainly of rr attack with a barrier height of 14.8 kcal mol(-1) which is 17.91 kcal mol(-1) more favourable than the sigma attack. (C) 1997 Elsevier Science B.V.

引用

页码：153 / 167

页数：15

共 37 条

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