Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates

Abstract Vanadium(III) tris(dithiocarbonates), [(ROCS 2 ) 3 V] (R =  o -, m -, p -CH 3 C 6 H 4 and 4 -Cl- 3 -CH 3 C 6 H 3 ) and donor stabilized addition complexes [(ROCS 2 ) 2 V(Cl)·L] [L = NC 5 H 5 or P(C 6 H 5 ) 3 ] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR ( 1 H, 13 C and 31 P) spectroscopic studies. The cytotoxicity of the complexes was measured in vitro using the cultivated human cell lines. In addition, the antioxidant activities of the ligands and its vanadium complexes were also investigated through their scavenging effect on DPPH radicals. The antimicrobial activity of ligands and some complexes has been conducted against three bacterial strains and fungus. The density functional theory (DFT) calculations of ligands and vanadium complexes were performed by the DFT/B3LYP/LANL2DZ method to obtain the optimized molecular geometry, vibrational frequencies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), thermodynamic properties and various other quantum-mechanical parameters.