ELECTRONIC STRUCTURE OF TRIS–DIBENZOYLMETHANATES OF SC, Y, LA RARE-EARTH ELEMENTS FROM THE RESULTS OF STUDIES BY X-RAY PHOTOELECTRON SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY
V. V. Korochentsev1, V. I. Vovna1, I. V. Kalinovskaya2, A. A. Komissarov1, A. A. Dotsenko1, A. V. Shurygin1, A. G. Mirochnik2, V. I. Sergienko2
1Far Eastern Federal University, Vladivostok, Russia
2Institute of Chemistry, Far East Branch, Russian Academy of Sciences, Vladivostok, Russia
Keywords: X–ray photoelectron spectroscopy, density functional theory, metal tris–dibenzoylmethanates, Sc, Y, La rare–earth elements, electronic structure
Abstract
X–ray photoelectron spectroscopy and quantum chemistry are applied to study tris–dibenzoylmethanates of rare-earth elements (Sc, Y, and La). New information on the electronic structure of the complexes is obtained: the geometric and electronic structures of the compounds are calculated, the nature of the chemical bond of these compounds is established, the bands in X–ray photoelectron spectra of the valence and sub-valence regions are identified. The XPS and DFT studies of Sc, Y, and La tris–dibenzoylmethanates and Li(Dbm) и F2B(Dbm) monochelate complexes made it possible to find the regularities of changes in the electronic structures depending on the complexing agent and also the effect of С6Н5 substitution for СН3 groups in the ligands.
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