A simple method for estimating the superaromatic stabilization energy of a super-ring molecule

被引：46

作者：

Aihara, Jun-ichi ^{[1
]}

机构：

[1] Shizuoka Univ, Fac Sci, Dept Chem, Shizuoka 4228529, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 18期

关键词：

D O I：

10.1021/jp7103006

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 simple graph-theoretical method is proposed for readily estimating the degree of extra stabilization due to macrocyclic conjugation (superaromaticity). This method is based theoretically on the concept of circuit resonance energy previously defined for cyclic pi systems. We confirmed that kekulene and related super-ring molecules are essentially nonsuperaromatic, with very small superaromatic stabilization energies.

引用

页码：4382 / 4385

页数：4

共 40 条

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