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.
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页码：153 / 167
页数：15
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