Vibrational spectroscopy investigation and density functional theory calculations on N-benzoylhydrazine ligand and the corresponding uranyl complex.

Infrared spectra of N-benzoylhydrazine (BHZ) phCONHNH2 and its uranyl complex have been studied in the 4000-50 cm(-1) frequency range. Complete equilibrium geometry of the ligand molecule have been determined by DFT and BLYP/6-31G* force field calculations. Theoretical calculations reveal the existence of a keto tautomer. No enol form is present in the molecule in the solid. A complete vibrational assignment of the solid state IR and Raman spectra of BHZ was performed on the basis of normal coordinate analysis of a single molecule. The coordination of oxygen and nitrogen centers of BHZ to UO2(II) has been confirmed by study of the IR spectra of UO2 (phCONHNH2)2 complexes.