Naslov
Bond lengths and bond orders in benzenoid hydrocarbons and related systems: a comparison of valence bond and molecular orbital treatments

Autori
Kiralj, Rudolf ; Kojić-Prodić, Biserka ; Nikolić, Sonja ; Trinajstić, Nenad

Izvornik
Theochem-Journal of Molecular Structure (0166-1280) 427 (1998); 25-37

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

Ključne riječi
azabenzenoids; benzenoid hydrocarbons; bond orders; bond length bond order relationships; picrate-like systems

Sažetak
Bond length-bond order relationships for carbon-carbon, carbon-nitrogen and carbon-oxygen bonds in benzenoid hydrocarbons, azabenzenoids and picrate-like systems are reinvestigated and discussed. The novel relationships between bond lengths and bond orders, computed by valence bond (VB) and molecular orbital (MO) methods were established using regression analyses. The applicability of both methods to predict the bond lengths in conjugated systems is compared. The theoretical curves based on harmonic potentials and the results of repression analyses reveal no preference for VB or MO. (C) 1998 Elsevier Science B.V.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA