Material of oxo-peroxo-molybdenum (VI) complex involving 4-Furoyl-3-methyl-1-phenyl-2-pyrazoline-5- one: experimental cum theoretical observations

We report here the experimental and theoretical investigation of the bis(4-furoyl-3-methyl-1-phenyl-2-pyrazolin-5-one)oxoperoxomolybdenum(VI) complex molecule. It was prepared by the reaction of (2:1) 4-furoyl-3-methyl-1-phenyl-2-pyrazolin-5-one and [MoO(O)2]2+ in an aqueous ethanol medium. Characterization was performed by elemental analysis, molar conductivity, magnetic measurements, electrochemical analysis, and infrared and electronic spectral studies. Theoretical validation was performed by density functional theory calculations using B3LYP as the LANL2DZ function. The molecular geometry results show a distorted pseudo-pentagonal bipyramidal geometry together with the O7 coordination mode around the Mo(VI) center. The FMO energies allow the determination of the atomic and molecular parameters and also represent the charge transfer across the molecule.