SPIN-CORRELATION ORDERINGS AND THEIR APPLICATIONS IN BENZENOID HYDROCARBONS

Authors
JIANG YS ZHU HY WANG GX
Citation
Ys. Jiang et al., SPIN-CORRELATION ORDERINGS AND THEIR APPLICATIONS IN BENZENOID HYDROCARBONS, Journal of molecular structure, 297, 1993, pp. 327-335
Citations number
25
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
297
Year of publication
1993
Pages
327 - 335
Database
ISI
SICI code
0022-2860(1993)297:<327:SOATAI>2.0.ZU;2-Y
Abstract
The spin-correlation operators needed to calculate the probabilities o f the two-electron and six-electron spin alternate arrangements in cat a-benzenoid hydrocarbons are defined. The projective Huckel wavefuncti ons were used instead of VB wavefunctions. Bond lengths and local arom aticity were analysed. A new measure of bond strength and Clar's aroma tic sextet were obtained by using the spin-correlation order.