Synthesis, spectral characterization, crystal structure and catalytic activity of a novel dioxomolybdenum Schiff base complex containing 4-aminobenzhydrazone ligand: A combined experimental and theoretical study

A novel dioxomolybdenum Schiff base complex, [MPO2(L)(H2O)], was synthesized by the reaction of MoO2(acac)(2) and an ONO donor Schiff base ligand (H2L: (E)-4-amino-N'-(3-ethoxy-2-hydroxybenzylidene)benzohydrazide) derived by the condensation of 4-aminobenzohydrazide and 3ethoxysalicylaldehyde. The synthesized ligand and complex were characterized by various spectroscopic techniques like FT-IR, H-1 NMR, C-13 NMR, and elemental analysis (CHN). The structure of the complex was confirmed by single crystal X-ray diffraction analysis (SC-XRD). The geometry around the central metal ion in the complex was distorted octahedral as revealed by the data collected from diffraction studies. Theoretical calculations of the synthesized compounds, carried out by DFT using B3LYP and PBE0 levels of theory at the Def2-TZVP basis set, indicated that the calculated results are in agreement with the experimental findings. Moreover, the catalytic efficiency of the complex was investigated by oxidizing the aryl and alkyl sulfides in the presence of 30 % aqueous H2O2 in ethanol. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The novel dioxomolybdenum Schiff base complex, synthesized and characterized in this study, showed distorted octahedral geometry around the central metal ion according to single crystal X-ray diffraction analysis. Theoretical calculations using DFT were in agreement with experimental findings, and the catalytic efficiency of the complex was investigated for oxidizing aryl and alkyl sulfides.