ELECTRONIC STRUCTURE OF ADDUCTS OF Eu(III) TRIS-ОІ-DIKETONATES WITH PHENANTHROLINE: PHOTOELECTRON AND THEORETICAL STUDIES
A. V. Shurygin, V. V. Korochentsev, A. I. Cherednichenko, V. I. Vovna
Far Eastern Federal University, Vladivostok, Russia
Keywords: фотоэлектронная спектроскопия, теория функционала плотности, аддукты ОІ-дикетонатов, лантаноиды, электронное строение, европий, photoelectron spectroscopy, density functional theory, adducts of ОІ-diketonates, lanthanides, electronic structure, europium
Abstract
By UPS spectroscopy of vapor, XPS spectroscopy of the condensed phase, and quantum chemical methods the adducts of tris -b-diketonates Eu(асас)3Phen and Eu(hfас)3Phen are studied. The electronic structure and features of the nature of chemical bonds in the adducts are established. The geometric structure of the studied compounds in the gas phase is determined. A procedure is developed that helps to assign the bands in gas-phase HeI photoelectron spectra and also in the valence band of the XPS spectra. Quantum chemical calculations (DFT) make it possible to find the regular changes in the electronic structure of the chelate complexes depending on ligand fluorination, to study the effect of a 1,10-phenanthroline molecule on the electronic structure of the chelate rings, and also to analyze the electronic effects caused by trifluoromethyl substitution for methyl groups in the ligand.
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