Covalent isoresonance

Citation
Tp. Zivkovic et al., Covalent isoresonance, POLYCYCL AR, 13(4), 1999, pp. 457-471
Citations number
32
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
POLYCYCLIC AROMATIC COMPOUNDS
ISSN journal
10406638 → ACNP
Volume
13
Issue
4
Year of publication
1999
Pages
457 - 471
Database
ISI
SICI code
1040-6638(1999)13:4<457:CI>2.0.ZU;2-1
Abstract
Two molecular species are defined to be isoresonant if each have like numbe rs of the same (type of) bonds and there is an isomorphism between superpos itions of pairs of Kekule structures giving equivalent interaction patterns (as appear in Hamiltonian matrices). Thus a close physico-chemical corresp ondence follows, as predicted by a variety of semiempirical quantum-chemica l models, and thence presumably for corresponding molecules. Notably simple structural criteria sufficient for isoresonance are found.