Ultraviolet and X-ray photoelectron spectra and the electronic structure of Eu(III) and Lu(III) β-diketonate complexes

Abstract

Ultraviolet (UV) and X-ray photoelectron spectroscopy and quantum chemistry methods (DFT) are used to study tris-β-diketonates of the rare-earth metals europium and lutetium. New information is obtained on the electronic structure of the complexes. The geometric and electronic structures of the compounds are calculated. The nature of chemical bonding in the compounds is analyzed. The quantum-chemical studies reveal patterns in the variations of the electronic structure, which depend on the complexing agent, and determine the effects of the substitution of C(CH)3 and CF3 for CH3-groups in the ligands. Band identification is obtained for the UV (in the gaseous phase) and X-ray photoelectron (in the condensed state) spectra of Eu and Lu tris-dibenzoylmetanates.