Preparation, crystal structure, spectroscopic studies, DFT calculations, antibacterial activities and molecular docking of a tridentate Schiff base ligand and its cis-MoO2 complex

Abstract

We synthesized a tridentate Schiff base ligand, 6-(((2-hydroxyphenyl)amino)methylene)-2-methoxycyclohexa-2,4-dienone [H2L], as well as its Mo(VI) complex [MoO2(L)(DMSO)], and then characterized them completely using elemental analysis, FT-IR, UV–Vis and 1HNMR spectroscopy techniques. X-ray single crystal diffraction method was used for the determination of the structure of the synthesized ligand and complex. All other spectroscopic techniques performed, confirmed that [MoO2(L)(DMSO)]had an octahedral geometry around the Mo(VI) central ion coordinated by the donor atoms of the deprotonated ligand, two oxido groups and one oxygen atom of DMSO molecule. Hybrid functional B3LYP with DGDZVP as ba..