A different story of benzene

被引：53

作者：

Shaik, S ^{[1
]}

Shurki, A ^{[1
]}

Danovich, D ^{[1
]}

Hiberty, PC ^{[1
]}

机构：

[1] UNIV PARIS 11, CHIM THEOR LAB, F-91405 ORSAY, FRANCE

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 398卷

关键词：

aromaticity; benzene; resonance energy; Kekule structure; Kekule mode; pi-distortivity; allyl radical; allyl anion; cyclobutadiene; isoelectronic series; Li clusters;

D O I：

10.1016/S0166-1280(96)04934-2

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：

The paper summarizes a collaborative research of the authors over more than a decade, as described by the speaker (S. Shaik) at the recent WATOC conference in Jerusalem during July 8-12, 1996. This is a story of the attempts of the authors to drive home the idea that the pi-electronic component of benzene and other conjugated systems has a dual character. The pi-component is, on the one hand, distortive along a localizing mode, and on the other hand, it is stabilized by resonance energy relative to a localized reference. The text of the paper-is a modified transcript of the talk and as such, the paper conserves the active voice of the speaker S. Shaik and the personalized style of his talk. (C) 1997 Elsevier Science B.V.

引用

页码：155 / 167

页数：13

共 54 条

[31] POTENTIAL-ENERGY SURFACE OF THE B-1(2U) EXCITED-STATE IN BENZENE - MODE FORMS AND SPECTROSCOPIC CONSEQUENCES [J].