ELECTRONIC-STRUCTURE OF SOME BIS-BETA-DIKETONATES OF ZINC AND THEIR THIOANALOGS

For interpretation of photoelectron and absorption electronic spectra of a series of thio- and dithio-Zn(II)-beta-diketonates, the electroni c structures of zinc acetylacetonates (acac), benzoylacetonates (bza), dibenzoylmethanates (dbm) and their thio-analogs were calculated with the aid of the quantum chemical MNDO method with and without taking i nto account the configuration interaction. One-electron ionization ene rgies, ground, excited and ionized state energies of the present compo unds have been determined. The nature of these states, the regularitie s of their change during substitution of oxygen to sulphur, and CH3-gr oups to C6H5 have been established. (C) 1998 Elsevier Science B.V.