Abstract

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.

Keywords

oxidoperoxidomolybdenum, electrochemistry, density functional theory, frontier molecular orbitals ,molecular electrostatic potential surfaces