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 SM ISO690:2012ZOLOTUKHINA, A., KOROCHENTSEV, V., VOVNA, V., OSMUSHKO, I., MIROCHNIK, A.. Electronic structure of some chelate complexes of EU studied by X-ray photoelectron spectroscopy and quantum chemical modeling. In: Physical Methods in Coordination and Supramolecular Chemistry, 24-26 octombrie 2012, Chişinău. Chisinau, Republic of Moldova: 2012, XVII, p. 39. |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
| 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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Europium acrylates are widely used as optical materials due to their high luminescence. Europium acrylates are harmful to human health because of the high toxicity. Aim of our research is to study the electronic structure and its correlation to physical and chemical properties. Quantum chemical modeling was carried out using the density functional method as implemented in Firefly 7.1G program. Polymeric link of Eu (acr)4 was used as computational model [1]. Basis set ECP52MWB_GUESS with pseudopotential ECP52MWB was chosen for europium atom. Basis set 6-31G was used for non-metal atoms. Figure 1 shows the experimental spectrum of the Eu (acr)3 valence bands. The orbital energies, derived from quantum chemical calculations, are also shown on the spectrum.figureFigure 1 |
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