title: Vibrational spectroscopy investigation and density functional theory calculations on N-benzoylhydrazine ligand and the corresponding uranyl complex.
abstract: 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.
authors.affiliation: Chemistry Department, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez, Egypt. khabahgat1@hotmail.com
authors.forename: Khaled
authors.initials: K
authors.lastname: Bahgat
mesh_terms: D006834:Hydrazines / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D017974:Uranium Compounds / Q000737:chemistry*
chemical_list: D006834:Hydrazines; D008024:Ligands; D017974:Uranium Compounds; C006712:benzoylhydrazine