Electronic structure of adducts of Nd(III) carboxylate complexes determined by DFT and XPS methods

V. V. Korochentsev; A. V. Elovskii; V. I. Vovna; I. S. Os’mushko; A. G. Mirochnik; I. V. Kalinovskaya

doi:10.1134/S0022476617060087

Electronic structure of adducts of Nd(III) carboxylate complexes determined by DFT and XPS methods

Authors: Korochentsev V.V.¹, Elovskii A.V.¹, Vovna V.I.¹, Os’mushko I.S.¹, Mirochnik A.G.², Kalinovskaya I.V.²
Affiliations:
1. Far Eastern State University
2. Institute of Chemistry, Far Eastern Branch
Issue: Vol 58, No 6 (2017)
Pages: 1120-1128
Section: Article
URL: https://journal-vniispk.ru/0022-4766/article/view/161554
DOI: https://doi.org/10.1134/S0022476617060087
ID: 161554

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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.