INFLUENCE OF SIGMA-ELECTRON AND PI-ELECTRON ON AROMATICITY

被引：167

作者：

JUG, K

KOSTER, AM

机构：

[1] Theoretische Chemie, Universität Hannover, 3000, Hannover 1

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 19期

关键词：

D O I：

10.1021/ja00175a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new σ-π separability criterion is used to divide the total energy of planar ring systems into two parts, a σ part and a π part. The behavior of these parts under distortions toward resonance structures is investigated. The calculations show that the σ energy tends toward bond equalization, whereas the π energy tends to bond localization. The total structure depends on the relative dominance of σ versus π electron trends. The properties of benzene referred to as aromaticity are due to a forced π-electron delocalization. © 1990, American Chemical Society. All rights reserved.

引用

页码：6772 / 6777

页数：6

共 12 条

[1] ON THE DRIVING FORCE FOR THE SYMMETRICAL STRUCTURE OF BENZENE AND THE ALLYL RADICAL - SIGMA OR PI [J].