Isoresonant benzenoids

Citation
Tp. Zivkovic et al., Isoresonant benzenoids, POLYCYCL AR, 18(1), 2000, pp. 13-24
Citations number
20
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
POLYCYCLIC AROMATIC COMPOUNDS
ISSN journal
10406638 → ACNP
Volume
18
Issue
1
Year of publication
2000
Pages
13 - 24
Database
ISI
SICI code
1040-6638(2000)18:1<13:IB>2.0.ZU;2-H
Abstract
A test is made of the concept of "isoresonance", wherein two species are so related if each have like numbers of the same (type of) bonds and there is a suitable isomorphism between superpositions of pairs of Kekule structure s. The test is primarily via computations using a few different semiempiric al quantum-chemical models on 48 benzenoid structures with over 30 (sometim es overlapping) different isoresonant pairs. Some lest is made comparing ot her experimental data. There is observed to be a high correlation between r esonance energies (or certain other properties) of isoresonant pairs-indeed more so than correspondences predicted by some other previously proposed c lassifications.