BOND ALTERNATION IN TRIANNELATED BENZENES - DISSECTION OF CYCLIC PI FROM MILLS NIXON EFFECTS

被引：137

作者：

BALDRIDGE, KK

SIEGEL, JS

机构：

[1] UNIV CALIF SAN DIEGO, DEPT CHEM, LA JOLLA, CA 92093 USA

[2] SAN DIEGO SUPERCOMP CTR, LA JOLLA, CA 92137 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 24期

关键词：

D O I：

10.1021/ja00050a043

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structures of a number of triannelated benzenes are calculated at the ab initio 6-31G(D) and local density functional levels of theory. Their structures are discussed in terms of ring strain and cyclic pi effects. The results offer no evidence for the ''Mills-Nixon'' postulate in simple annelated benzenes. A new motif in bond-alternating benzenes is proposed.

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页码：9583 / 9587

页数：5

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