BONDING IN CYCLOPROPANE

被引：47

作者：

HAMILTON, JG ^{[1
]}

PALKE, WE ^{[1
]}

机构：

[1] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 10期

关键词：

D O I：

10.1021/ja00063a038

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new technique is introduced for optimization of valence-bond wave functions; this consists of evaluating energy derivatives with respect to orbital coefficients and applying a steepest descent algorithm. Application to cyclopropane predicts a bonding structure of D3h symmetry with three equivalent C-C bonds. The C-C bonds are localized between each two carbon atoms and are bent with orbital amplitude concentrated outside the ring. The bonding picture in cyclopropane is compared to ethylene, ethane, and diborane.

引用

页码：4159 / 4164

页数：6

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