Synthesis, crystal structure, spectral characterization, theoretical studies, and investigation of catalytic activity in selective oxidation of sulfides by oxo-peroxo tungsten(VI) Schiff base complex

A novel oxo-peroxo tungsten(VI) Schiff base complex, [WO(O-2)L(CH3OH)], a homogeneous catalyst for sulfoxidation was synthesized by treating WO3 in the presence of H2O2 with a dibasic tridentate (ONO) Schiff base ligand. The complex was characterized by FT-IR, H-1 NMR, and C-13 NMR spectroscopy. Moreover, the structure of the crystalline tungsten(VI) complex was further investigated by single crystal X-ray diffraction analysis (SC-XRD). The crystal structure analysis revealed that the complex is heptacoordinated, and metal ion is surrounded by ONO set of the coordinated doubly deprotonated ligand to adopt a distorted pentagonal-bipyramidal geometry. The theoratical calculations of the geometrical parameters, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and natural bond orbital (NBO) analysis of the synthesized compounds utilizing DFT at the B3LYP level of theory at the Def2-TZVP basis set revealed that the predicted data match the experimental results. The main purpose of the current study is to employ the synthesized W complex for its homogeneous catalytic effectiveness for the oxidation of aryl and alkyl sulfides in ethanol by using 30% aqueous H2O2. (C) 2022 Elsevier B.V. All rights reserved.