Spectral and quantum-chemical research of antipyrine derivatives of some rare earth elements complex compounds

Data on the synthesis, IR-spectra, powder XRD studies as well as the results of quantum-chemical calculations for [Ln(AP) 6 ]I 3 , [Ln(AP) 6 ](ClO 4 ) 3 (Ln = Sc, Y, La–Nd, Sm–Lu; AP – antipyrine, C 11 H 12 N 2 O) are presented. It was demonstrated that coordination of the ligand takes place through an oxygen atom of the antipyrine carbonyl group. The calculated results (DFT/PBE/L11) are in good agreement with the experimental ones.