Pregled bibliografske jedinice broj: 772463
Quantum-mechanical and computational aspects of the conjugated-circuit model
Quantum-mechanical and computational aspects of the conjugated-circuit model // Journal of molecular structure. Theochem, 229 (1991), 63-89 doi:10.1016/0166-1280(91)90138-A (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 772463 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Quantum-mechanical and computational aspects of the conjugated-circuit model
Autori
Trinajstić, Nenad ; Nikolić, Sonja ; Klein, Douglas J.
Izvornik
Journal of molecular structure. Theochem (0166-1280) 229
(1991);
63-89
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
large benzenoid hydrocarbons ; structure-resonance theory
Sažetak
The current level of the development of the conjugated-circuit model, which is a simple valence bond resonance-theoretic model, is reviewed. The concept of conjugated circuits is presented and the resonance energy expression based on conjugated circuits is given. The quantum mechanical foundations of the conjugated-circuits model are discussed. The selection of parameters for several kinds of conjugated circuits is described in some detail. The computational scheme for making conjugated-circuit calculations is delineated and several approaches to key combinatorial problems in the scheme, i.e. the enumeration of Kekule structures and conjugated circuits, are outlined. The polycyclic systems studied so far by using the conjugated-circuit model are tabulated and this reveals a wide variety of structurally rather diverse molecular systems ranging from benzenoid hydrocarbons to high temperature superconductors.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
