Lewis base controlled supramolecular architectures via non-covalent interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand: DFT calculations and biological studyElectronic supplementary information (ESI) available: Supplementary Tables S1-S5 contain energy and composition of selected molecular orbitals of complexes 1-5 respectively. CCDC 1030098-1030103. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4nj02225d

Synthesis and characterization of five new mononuclear dioxomolybdenum( vi ) complexes involving the Schiff base ligand ( H 2 L ) derived from 2-hydroxyacetophenone and S -benzyldithiocarbazate are reported. The ligand reacted with MoO 2 (acac) 2 and a monodentate Lewis base forming cis -dioxo Mo( vi ) complexes of the type [MoO 2 LB] (where B = THF, 1-methylimidazole, 1-allylimidazole, γ-picoline and pyridine). In all the complexes the ligand is coordinated to molybdenum via tridentate ONS donors phenolic oxygen, imine nitrogen and thioenolate sulfur. The crystal structures of the ligand and the five complexes have been determined by single crystal X-ray crystallography. These complexes are neutral with the metal having distorted octahedral geometry. All the complexes give rise to fascinating supramolecular architectures via hydrogen bonding and π-π stacking interactions. DFT calculations on the ligand and complexes are also carried out. The Schiff base ligand and its dioxomolybdenum( vi ) complexes were tested against five human pathogenic bacteria Bacillus cereus , Bacillus subtilis , Proteus vulgaris , Escherichia coli , Pseudomonas aeruginosa and a fungi Candida albicans to assess their efficiency as antimicrobial agents. The MIC (minimum inhibitory concentration) for antimicrobial activity ranges from 1.0-10.0 μg per disc. They were also found to be effective antioxidants of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical. Fascinating supramolecular frameworks of Mo( vi ) complexes.