Isoresonant benzenoids (CROSBI ID 86888)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Živlović, Tomislav ; Schmalz, T.G. ; Klein, D.J.
engleski
Isoresonant benzenoids
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 suitable isomorphisam between supreposition of pairs of Kekule structures. The test is primary via computations using a few different semiempirical quantum-chemical models on 48 benzenoid structures with over 30 (sometime overlapping) different isoresonant pairs. Same test is made comparing other experimental data. There is observed to be a high correlation between resonance energies (or certain other properties) of isoresonant pairs - indeed more so than correspondence predicted by some other previously proposed classifications.
isoresonance; benzenoids; Hueckel model; Hubbard model
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