ELECTRONIC STRUCTURE OF NITROGEN-CONTAINING INTRACOMPLEX NICKEL(II) COMPOUNDS BASED ON ULTRAVIOLET PHOTOELECTRON SPECTRA AND DENSITY FUNCTIONAL THEORY
A. A. Komissarov, V. V. Korochentsev, V. I. Vovna
Far Eastern Federal University, Vladivostok, Russia
Keywords: nickel acetylacetoiminate, photoelectron spectra, density functional theory, electronic structure, Koopmans’ defect
Subsection: PROCEEDINGS OF THE CONFERENCE “X-RAY AND ELECTRONIC SPECTRA AND CHEMICAL BOND (XESCB)” NOVOSIBIRSK SCIENTIFIC CENTER, OCTOBER 7-11, 2013
Abstract
The electronic structure of nickel(II) bis-acetylacetoiminate and ethylene-bis-acetylacetoiminate is studied at the density functional theory level. Based on the quantum chemical calculations in the Koopmans’ theorem approximation, the bands of gas phase spectra of the studied complexes are assigned. The effect of amine substitution in nickel acetylacetonate on the character of the ligand bonding with the complexing agent is established.
DOI: http://dx.doi.org/10.1134/S0022476615030233
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