Distortional effects on the ethane internal rotation barrier and rotatfon barriers in borazane and methylsilane

被引：77

作者：

Veillard, A. ^{[1
]}

机构：

[1] IBM Res Lab, San Jose, CA 95114 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 03期

关键词：

D O I：

10.1016/0009-2614(69)80114-4

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：

Distortional effects on the barrier to internal rotation of ethane are investigated through ab initio calculations. yielding a theoretical barrier of 3.071 kcal/mole (experimental 2.928 kcal/mole). The computed barrier is 3.064 kcal/mole for borazane and 1.44 kcal/mole for methylsilane (experimental 1.71 kcal/ mole).

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页码：128 / 130

页数：3

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