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 SM ISO690:2012KOROCHENTSEV, V., LVOV, I., OSMUSHKO, I., VOVNA, V., MIROCHNIK, A., ZOLOTUKHINA, A., KOROCHENTCEVA, V.. X-ray photoelectronic spectra and electronic structure of coordination compounds of the Eu complexes with the mixed ligands. In: Physical Methods in Coordination and Supramolecular Chemistry, 24-26 octombrie 2012, Chişinău. Chisinau, Republic of Moldova: 2012, XVII, p. 37. |
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| Physical Methods in Coordination and Supramolecular Chemistry XVII, 2012 |
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Conferința ""Physical Methods in Coordination and Supramolecular Chemistry"" Chişinău, Moldova, 24-26 octombrie 2012 | ||||||
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Electronic structure of chelate Eu(III) complexes was investigated by means of XRay photoelectron spectroscopy (PES) and DFT ( B3LYP) calculations. We studied the geometrical structure and nature of occupied orbitals. An influence of the ligand replacement (dbm – dibenzoilmethanate, acr - acrilate, macr - metacrilate) on an electronic structure was also investigated. Results The obtained experimental data and the results of quantum chemical calculations allowed us to make a reliable assignment of the spectral peaks which correspond to valence electrons. Concentration of elements in Eu (acr)3 → Eu (dbm)(acr)2 → Eu (dbm)2(acr) → Eu(dbm)3 → Eu (dbm)2(macr) → Eu(dbm)(macr)2 → E (macr)3 is given in Table 1. In Eu(acr)3 as well as in all other studied compounds, first six MO’s are purely ligand orbitals of π-type localized on C-atoms. Next five MO with energies from 11.79 eV to 12.42 eV have contributions from f AO of Eu(III). Ionization from these orbitals (fig. 1) forms the first intensive peak on the spectrum.tabelTable 1. Element concentration in Eu(III) complexes.figureFig.1. Eu(acr)3 valence area. |
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