Structural investigations and catalytic performances of a new oxovanadium complex derived from 1,2-bis((E)-5-bromo-2-hydroxybenzylideneamino)-4-methylbenzene

•New oxovanadium Schiff base complex VOL is prepared and the structure is confirmed.•Good correlation between theoretical and experimental XRD with 0.2360 Å of the RMSE.•H ••• H intermolecular contacts are the major contributors to Hirshfeld surfaces.•The excited electronic states, using TD-DFT, showed MLCT, IMCT and ILCT transitions.•The VOL catalyzed efficiently the epoxidation reaction of cyclohexene by H2O2. A new unsymmetrical oxovanadium Schiff-base complex VOL was prepared by using stoichiometric amounts of Schiff-base ligand 1,2-bis((E)-5-bromo-2-hydroxybenzyl-ideneamino)-4-methylbenzene and VO(acac)2. Characterization of the ligand H2L and the corresponding VOL complex were performed using elemental analysis, spectroscopic methods as FT-IR, UV-Vis, 1H and 13C NMR. The VOL complex crystallizes, in the monoclinic crystal system, with P21/c space group. All experimental results were proved and explained theoretically exploiting Density Functional Theory calculations, DFT. Molar conductance measures confirmed the non-electrolytic nature of the metal complex. Similarly, the electrochemical behavior for both the ligand and the VOL complex have been investigated by cyclic voltammetry, CV. The complex gave a one-electron quasi-reversible redox couple at +568 mV/SCE corresponding to the VOIV/VOV redox process. The various inter contacts present within the crystal were visualized through 3D molecular hirshfeld surface analysis and their percentage contribution towards the total hirshfeld surface area has been quantized using 2D finger print plot method. The catalytic performances of the VOL complex in the epoxidation of cyclohexene were explored by various reaction parameters including temperature and solvent effects, oxidant, cyclohexene/oxidant ratio and the catalyst amount. The results show that the system corresponds to an active and a selective catalyst in the oxidation of cyclohexene. Superb catalytic activity of 98% cyclohexene conversion with 86% cyclohexene oxide selectivity were obtained over 5h. [Display omitted]