An ab initio study of annulation effects on the valence isomerism of benzene

被引：0

作者：

Brown, AB ^{[1
]}

McKay, SE

Kiprof, P

机构：

[1] Florida Inst Technol, Dept Chem, Melbourne, FL 32901 USA

[2] Univ Minnesota, Dept Chem, Duluth, MN 55812 USA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 419卷

基金：

美国国家科学基金会;

关键词：

annulation; valence isomerism; benzene;

D O I：

10.1016/S0166-1280(97)00193-0

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：

Annulation should tilt the benzene/Dewar-benzene equilibrium toward benzenes the largest effective annulating ring being six-membered; MP2(fc)/6-31G*//RHF/6-31G* methods are needed to reproduce experimental isomerization energies, but 6-31G calculations suffice td show trends for molecular design. [GRAPHICS] Smaller "n" should favor isomerization; effective rings will have n less than or equal to 6. (C) 1997 Elsevier Science B.V.

引用

页码：185 / 189

页数：5

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