Preparation, crystal structure, spectroscopic studies, DFT calculations, antibacterial activities and molecular docking of a tridentate Schiff base ligand and its cis ‐MoO 2 complex

We synthesized a tridentate Schiff base ligand, 6‐(((2‐hydroxyphenyl)amino)methylene)‐2‐methoxycyclohexa‐2,4‐dienone [H 2 L], as well as its Mo(VI) complex [MoO 2 (L)(DMSO)], and then characterized them completely using elemental analysis, FT‐IR, UV–Vis and 1 HNMR 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 [MoO 2 (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 basis set was applied for DFT calculations of the compounds in their ground state. The MEP, Mulliken, HOMO‐LUMO energy gap and thermodynamic properties of the compounds were also theoretically predicted. In‐vitro antimicrobial studies on the synthesized compounds indicated the great antibacterial activities of the Mo(VI) complex against Escherichia coli , Staphylococcus aureus , Pseudomonas aeruginosa and Bacillus cereus bacteria.