ELECTRONIC STRUCTURE OF ADDUCTS OF Ni(II) AND Co(II) BIS-ACETYLACETONATES WITH PHENANTHROLINE
A. A. Komissarov, V. V. Korochentsev, V. I. Vovna
Far Eastern Federal University, Vladivostok, Russia
Keywords: электронная структура, ОІ-дикетонаты 3d-металлов, аддукты с ароматическими лигандами, теория функционала плотности, рентгеновские фотоэлектронные спектры, electronic structure, 3d metal ОІ-diketonates, adducts with aromatic ligands, density functional theory, X-ray photoelectron spectra
Abstract
The effect of an additional aromatic ligand on the electronic structure of nickel(II) and cobalt(II) bis-acetylacetonates is studied by XPS and DFT (B3LYP/def2-TZVPP). An analysis of atomic charges, the geometry of compounds, the electron density distribution, and the interaction of molecular orbitals of complex components allows the conclusion about the ionic nature of the bonding between the neutral ligand and the bis-chelate.
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