Electronic structure of adducts of Eu(III) TRIS-β—diketonates with phenanthroline: photoelectron and theoretical studies

• Published in: Journal of structural chemistry Vol. 58; no. 6; pp. 1112 - 1119
• Main Authors: Shurygin, A. V., Korochentsev, V. V., Cherednichenko, A. I., Vovna, V. I.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-11-2017; Springer Nature B.V
• Subjects: Adducts; Atomic; Atomic/Molecular Structure and Spectra; Chelates; Chemical bonds; Chemistry; Chemistry and Materials Science; Coordination compounds; Electronic properties; Electronic structure; Electrons; Fluorination; Inorganic Chemistry; Ligands; Molecular; Molecular structure; Optical and Plasma Physics; Physical Chemistry; Quantum chemistry; Solid State Physics; Spectrum analysis; Valence band; photoelectron spectroscopy; adducts of β-diketonates; europium; density functional theory; electronic structure; lanthanides
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476617060075

By UPS spectroscopy of vapor, XPS spectroscopy of the condensed phase, and quantum chemical methods the adducts of
tris
-β-diketonates Eu(асас)
3
Phen and Eu(hfас)
3
Phen 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.