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

• Published in: International journal of quantum chemistry 2005, Vol.103 (5), p.572-579
• Main Authors: Faustino, Wagner M., Junior, Severino A., Thompson, Larry C., De Sá, Gilberto F., Malta, Oscar L., Simas, Alfredo M.
• Format: Article
• Language: English
• Subjects: coordination compound; energy transfer; lanthanide; luminescence
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.20582

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