CORRELATION EFFECTS IN CONFORMATIONAL PROBLEMS

被引：13

作者：

BERNARDI, F

ROBB, MA

TONACHINI, G

机构：

[1] IST CHIM ORGAN,TURIN,ITALY

[2] UNIV LONDON QUEEN ELIZABETH COLL,DEPT CHEM,LONDON W8 7AH,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80394-2

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：

A variety of situations where a methyl group is adjacent to different types of a systems and/or π-type lone pairs have been investigated at the STO-3G level using a Cl treatment involving all single and double substitutions, with the 1s cores frozen. The results seem to suggest that correlation effects favor the conformation that realizes the more crowded situation for the π MO's. However this preferential stabilization is small, so that the correlation effects make only a small contribution to the methyl rotational barrier. © 1979.

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页码：195 / 198

页数：4

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