On the use of theoretical tools in the study of photophysical properties of the new Eu(fod)3 complex with diphenbipy

The synthesis, characterization, spectroscopic, and fluorescence properties of Eu(fod)3 · 2H2O and Eu(fod)3 · diphenbipy (fod = 6,6,7,7,8,8, 8-heptafluoro-2,2-dimethyl-3,5-octadionate, diphenbipy = 4,4′-diphenyl-2,2′-dipyridyl) are described. New spectroscopic studies of these complexes are presented based on theoretical and experimental analyses of the intensity parameters, Ω2 and Ω4, and on the maximum splitting of the 7F1. The geometries calculated by Sparkle/AM1 model was used to calculate the 7F1 manifold splitting (ΔE0–1) and the intensity parameters Ω2, Ω4 based on the Simple Overlap Model (SOM). The reconciliation among the data from the theoretical 7F1 manifold splitting, and the intensity parameter certifies the reliability of the models used in the theoretical calculations.