Theoretical and experimental luminescence quantum yields of coordination compounds of trivalent europium

摘要: An appraisal of a semiempirical methodology recently introduced by us for the theoretical calculation luminescence quantum yields is presented. Six coordination compounds Eu3+ were considered, possessing either benzoylacetonate or benzoyltrifluoroacetonate, together with water, 2,2′-bipyridine, 1,10-phenanthroline as ligands. Their geometries calculated using SMLC/AM1 method. The ligand–Eu3+ energy transfer rates in terms model intramolecular processes lanthanide developed earlier our group. complexes solving numerically system rate equations each compound, and comparing them determined spectroscopically. Finally, we show that correlate linearly experimental yields, within their error bars. Such linear correlation indicates approach can be useful priori design highly luminescent compounds. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem,