Investigation of synthesized new vanadium(III) complexes of ditolyldithiophosphate ligands by spectroscopic, cyclic voltammetric, DFT, antimicrobial and cytotoxic studies

Abstract Vanadium(III) complexes with sulfur donor dithiophosphate ligands corresponding to [{(ArO) 2 PS 2 } 3 V] and [{(ArO) 2 PS 2 } 2 VCl.L] (Ar =  o -, m -, p -CH 3 C 6 H 4 and p -Cl- m -CH 3 C 6 H 3 ; L = NC 5 H 5 , P(C 6 H 5 ) 3 , have been synthesized and characterized by various physico-chemical techniques like elemental analyses, magnetic studies, ESI-Mass, IR, UV and heteronuclear NMR ( 1 H, 13 C and 31 P) spectral studies. These analyses have contributed to the prediction of structure: by exhibiting significant v (P-S) and v (P S) band shifting in comparative IR spectra; shifting of resonance signal in comparative 31 P NMR spectra of ligands and complexes and stability of V(III) ion in the complexed state is confirmed by magnetic and UV studies. Therefore, the six coordinated geometry stabilizing the trivalent vanadium atom in the complexes and adducts, respectively has been confirmed. The cyclic voltammetric analyses presented the redox aptitude of the complex under analysis which can be utilized as catalyst in organic synthesis. The geometry of ligands and complexes has been optimized using density functional theory (DFT). The structural parameters, vibrational bands and energy gaps of frontier orbitals (HOMO–LUMO) have also been calculated. The calculated geometric and spectral results reproduced the experimental data with well agreement. The DFT computed frontier molecular orbitals (HOMO–LUMO) and their energies suggest charge transfer occurs within the complexes. Antimicrobial screening of the complexes against two bacterial strains: Gram–positive, Enterrococcus faecalis and Gram–negative, Eischerichia coli and fungus Fusarium oxysporum have shown potential bioactivity. A preliminary cytotoxic analysis has been carried out using the cultivated human cell lines: lung adeno carcinoma cell line A-549 , leukemia cell line THP-1 , prostate cancer cell line PC3 and colorectal cancer cell line HCT-116 .