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Molecular orbital study of M(sacacen) complexes. II. Charged systems

R. Boča

Department of Inorganic Chemistry, Slovak Technical University, 812 37 Bratislava


Abstract:  The electronic structure of eighteen models of N,N'-ethylenebis(thioacetylacetoneiminato) MII+n complexes, viz. M(sacacen)n for M = Co, Ni, Cu and n = + 1,0, - 1 was studied on the basis of MO LCAO SCF calculations using the CNDO UHF method. Ionization potentials of these Schiff-base complexes were estimated by Koopmans theorem and by   ΔSCF approxima­ tion, and were compared with experimental data obtained from photoelectron spectra. Calculations show that the occupation of electronic levels in these complexes obeys a certain "Aufbau" principle. However, more detailed analyses show that for the Co(sacacen) complex the Koopmans theorem breaks down while for Cu(sacacen) it is qualitatively valid. Referring to the published papers for the analogous Cu(acacen) complex a different interpretation of photoelectron spectra is proposed.

Full paper in Portable Document Format: 361a45.pdf


Chemical Papers 36 (1) 45–57 (1982)

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