title: Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates.
abstract: Vanadium(III) tris(dithiocarbonates), [(ROCS2)3V] (R=o-, m-, p-CH3C6H4and 4-Cl-3-CH3C6H3) and donor stabilized addition complexes [(ROCS2)2V(Cl)·L] [L=NC5H5or P(C6H5)3] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR (1H,13C and31P) 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.
authors.affiliation: Department of Chemistry, University of Jammu, Baba Sahib Ambedkar Road, Jammu 180006 (J&K), India.
authors.forename: Savit
authors.initials: S
authors.lastname: Andotra
authors.affiliation: Department of Chemistry, University of Jammu, Baba Sahib Ambedkar Road, Jammu 180006 (J&K), India.
authors.forename: Sandeep
authors.initials: S
authors.lastname: Kumar
authors.affiliation: Department of Chemistry, University of Jammu, Baba Sahib Ambedkar Road, Jammu 180006 (J&K), India.
authors.forename: Mandeep
authors.initials: M
authors.lastname: Kour
authors.affiliation: Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India.
authors.lastname: Vikas
authors.affiliation: Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India.
authors.lastname: Chayawan
authors.affiliation: Quality Control and Quality Assurance Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India; Academy of Scientific and Innovative Research (AcSIR), CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India.
authors.forename: Vishal
authors.initials: V
authors.lastname: Sharma
authors.affiliation: Quality Control and Quality Assurance Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India; Academy of Scientific and Innovative Research (AcSIR), CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India.
authors.forename: Sundeep
authors.initials: S
authors.lastname: Jaglan
authors.affiliation: Department of Chemistry, University of Jammu, Baba Sahib Ambedkar Road, Jammu 180006 (J&K), India. Electronic address: kpsushil@rediffmail.com.
authors.forename: Sushil K
authors.initials: SK
authors.lastname: Pandey
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000633:toxicity; D001419:Bacteria / Q000187:drug effects; D002254:Carbonates / Q000737:chemistry / Q000633:toxicity; D002460:Cell Line; D002470:Cell Survival / Q000187:drug effects; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry / Q000633:toxicity; D005658:Fungi / Q000187:drug effects; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D013457:Sulfur Compounds / Q000737:chemistry / Q000633:toxicity; D013818:Thermogravimetry; D014639:Vanadium / Q000737:chemistry / Q000633:toxicity
chemical_list: D000890:Anti-Infective Agents; D002254:Carbonates; D056831:Coordination Complexes; D013457:Sulfur Compounds; D014639:Vanadium
keywords: Antimicrobial; Antioxidant; DFT method; Dithiocarbonates; TGA