SPIN-CORRELATION ORDERINGS AND THEIR APPLICATIONS IN BENZENOID HYDROCARBONS

被引：3

作者：

JIANG, YS

ZHU, HY

WANG, GX

机构：

[1] Department of Chemistry, Nanjing University, Nanjing

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 297卷

关键词：

D O I：

10.1016/0022-2860(93)80187-Z

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 spin-correlation operators needed to calculate the probabilities of the two-electron and six-electron spin alternate arrangements in cata-benzenoid hydrocarbons are defined. The projective Huckel wavefunctions were used instead of VB wavefunctions. Bond lengths and local aromaticity were analysed. A new measure of bond strength and Clar's aromatic sextet were obtained by using the spin-correlation order.

引用

页码：327 / 335

页数：9

共 24 条

[1]

AIDA M, 1980, TETRAHEDRON, V36, P1317

[2] NUMBER OF AROMATIC SEXTETS IN A BENZENOID HYDROCARBON [J].