ORIGIN OF STERIC HINDRANCE IN ETHANE

被引：12

作者：

TOKIWA, H ^{[1
]}

ICHIKAWA, H ^{[1
]}

机构：

[1] HOSHI COLL PHARM,TOKYO,TOKYO 142,JAPAN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 50卷 / 02期

关键词：

D O I：

10.1002/qua.560500204

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：

Steric hindrance has been regarded as a result of nonbonding atomic repulsion and measured in terms of empirically obtained van der Waals radii. The authors sought the cause of steric hindrance using the partial derivatives of the energy-components with respect to a nuclear coordinate. The results show that electrostatic interactions do not produce steric hindrance but the restriction on electron-movement does. Namely, the kinetic energy pressure is the first cause of steric hindrance. (C) 1994 John Wiley & Sons, Inc

引用

页码：109 / 112

页数：4

共 14 条

[1] EFFECTS OF EXCHANGE ENERGY AND ORBITAL ORTHOGONALITY ON BARRIERS TO INTERNAL-ROTATION [J].