A computational study of proton and electron affinities

被引：26

作者：

Sauers, RR ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Chem, New Brunswick, NJ 08903 USA

来源：

TETRAHEDRON | 1999年 / 55卷 / 33期

关键词：

carbanions; radicals and radical reactions; theoretical studies; hydrocarbons;

D O I：

10.1016/S0040-4020(99)00560-8

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Proton and electron affinities were calculated for a series of 28 carbanions and radicals using MP2/6-31 and B3LYP methods. Structural and electronic factors that control anion and radical stabilization were examined by natural bond orbital analyses. New examples of hyperconjugation were found for lone pairs and radical centers and adjacent C-H* and C-C* orbitals. Correlations between %-s-character of C-H bonds and anions with proton affinity were poor. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：10013 / 10026

页数：14

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