M. Kour

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

Vanadium(III) tris(dithiocarbonates), [(ROCS2)3V] (R=o-, m-, p-CH3C6H4 and 4-Cl-3-CH3C6H3) and donor stabilized addition complexes [(ROCS2)2V(Cl)·L] [L=NC5H5 or P(C6H5)3] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR (1H, 13C and 31P) 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.

Triethylammonium salt of dimethyl diphenyldithiophosphates: Single crystal X-ray and DFT analysis

AbstractThe present work demonstrates the single crystal X-ray and DFT analysis of [{(2,4-CH3)2C6H3O}2 PS2HNEt3] (1) and [{(3,4-CH3)2C6H3O}2PS2HNEt3] (2) along with computational analysis of [{(3,5-CH3)2 C6H3O}2PS2HNEt3] (3) by using density functional theory (DFT) in its hybrid form B3LYP method. Compounds 1 and 2 crystallize in the orthorhombic space group Pbca and triclinic space group P1, respectively and their X-ray analysis reveals that phosphorus atom is coordinated to the two S and two O atoms to form tetrahedral geometry. The structure is stabilized by cation–anion N–H ⋯S hydrogen bonded interactions. The structural parameters, vibrational bands and energy gaps of frontier orbitals (HOMO–LUMO) have been calculated. The calculated geometric and spectral results matched the experimental data with good agreement. Theoretically calculated frontier molecular orbitals (HOMO–LUMO) and their energies suggest that charge transfer occurs within the compounds. Graphical AbstractDFT studies of the structural (geometries, bond lengths and bond angles) and spectroscopic properties (vibrational and HOMO–LUMO) of aromatic dithiophosphates are reported and compared with experimental results for the first time.

Chromium(III) complexes of dimethyl diphenyldithiophosphates: Synthesis, characterization, and antibacterial studies

GRAPHICAL ABSTRACT ABSTRACT Dimethyl diphenyldithiophosphate complexes of Cr(III), [{(ArO)2PS2}3Cr] [Ar = 2,4-(CH3)2C6H3 (1), 2,5-(CH3)2C6H3 (2),3,4-(CH3)2C6H3 (3), and 3,5-(CH3)2C6H3 (4)], have been synthesized and structurally characterized by IR, heteronuclear NMR (1H, 13C, and 31P) spectroscopic and single crystal X-ray analyses. The crystal structure of complex 4 reveals mononuclear units with the Cr(III) centre chelated in bidentate fashion by six S atoms of the three diphenyldithiophosphate ligands to form octahedral geometry. The main core of the system comprised of four membered (CrS2P)3 heteroatomic ring and Cr(III) center. The ligands and complexes were evaluated for their antibacterial potential against six bacterial strains (K. pneumoniae, E.coli, P. aeruginosa, B. subtilis, S. aureus, and S. typhimurium). The metal derivatives of diphenyldithiophosphate ligands were found to be more active against the bacterial strains as compared to the free ligands.