ELECTRONIC STRUCTURE OF ADDUCTS OF Nd(III) CARBOXYLATE COMPLEXES DETERMINED BY DFT AND XPS METHODS
V. V. Korochentsev1, A. V. Elovskii1, V. I. Vovna1, I. S. Os'mushko1, A. G. Mirochnik2, I. V. Kalinovskaya2
1Far Eastern State University, Vladivostok, Russia
2Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia
Keywords: рентгеноэлектронная спектроскопия, теория функционала плотности, карбоксилатные комплексы, аддукты, электронное строение, Nd(III), X-ray electron spectroscopy, density functional theory, carboxylate complexes, adducts, electronic structure, Nd(III)
Abstract
X-ray photoelectron spectroscopy and quantum chemistry methods are used to study Nd(tol)3 and Nd(сor)3 carboxylate complexes and their adducts with 1,10-phenanthroline (Nd(tol)3Phen and Nd(сor)3Phen2). The electronic structure and specific features of the nature of chemical bonds are studied, as well as the effect of 1,10-phenanthroline on the electronic structure of the adduct. We propose the band assignment of the valence band of the XPS spectra of all compounds.
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