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

Infrared spectra of N-benzoylhydrazine (BHZ) phCONHNH(2) and its uranyl complex have been studied in the 4000-50cm(-1) frequency range. Complete equilibrium geometry of the ligand molecule have been determined by DFr 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 (phCONHNH(2))(2) complexes. (C) 2003 Elsevier B.V. All rights reserved.