Selective oxidation of benzyl alcohols to benzaldehydes catalyzed by dioxomolybdenum Schiff base complex: synthesis, spectral characterization, crystal structure, theoretical and computational studies

A novel dioxomolybdenum Schiff base complex, MoO2L·DMF, was synthesized by treating MoO2(acac)2 with an ONO donor Schiff base ligand (H2L) derived by the condensation of 4-aminobenzohydrazide and 3-methoxysalicylaldehyde. The synthesized ligand and complex were characterized by physicochemical and spectroscopic techniques. Single-crystal X-ray analysis was also accomplished to ensure the molecular structure of the complex. The geometry around the central metal atom in MoO2L·DMF was distorted octahedral as revealed by the data collected from diffraction studies. Theoretical calculations of the synthesized compounds were carried out by DFT at B3LYP/Def2-TZVP level of theory, which showed a good correlation with the experimental findings. Moreover, the homogeneous catalytic efficiency of the complex was investigated by the process of selective oxidation of benzylic alcohols using urea hydrogen peroxide (UHP) in acetonitrile under reflux conditions.