Synthesis, Structure and Semi-Empirical Calculations on an Erbium (III) Quaternary Chelate
نویسندگان
چکیده
An Erbium(III) quaternary chelate, nitratebis(2,4-hexanedionate)mono(2,2-bipyridine) erbium(III), has been synthesized and its structure elucidated by X-ray diffraction. There are two independent lanthanide complexes in the asymmetric unit cell. The ligands coordinate the Er(III) in a square anti-prismatic geometry. In the theoretical part of this study, semi-empirical quantum chemistry methods (Sparkle/PM6 and Sparkle/PM7) have been used so as to predict the ground state geometry of the molecule and basic spectroscopic data. Keywords— β-diketonate, erbium(III), semi-empirical calculations, Sparkle, X-ray structure.
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