Naslov
Covalent isoresonance

Autori
Živković, Tomislav ; Klein, D.J. ; Schmalz, T.G.

Izvornik
Polycyclic aromatic compounds (1040-6638) 13 (1999), 4; 457-471

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
covalent isoresonance; Kekule structures; semiempirical quantum theory; isodesmic

Sažetak
Two molecular species are defined to be isoresonant if each have like numbers of the same (type of) bonds and there is an isomorphism between superpositions of pairs of Kekule structures giving equivalent interaction patterns (as appear in Hamiltonian matrices). Thus a close physico-chemical correspondence follows, as predicted by a variety of semiempirical quantum-chemical models, and thence presumably for corresponding molecules. Notably simple structural criteria sufficient for isoresonance are found.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA