Journal of Molecular Structure
Journal of Molecular Structure
5 years ago

Spectroscopic, thermal, quantum chemical calculations and in vitro biological studies of titanium/zirconium(IV) complexes of mono-and disubstituted aryldithiocarbonates

Spectroscopic, thermal, quantum chemical calculations and in vitro biological studies of titanium/zirconium(IV) complexes of mono-and disubstituted aryldithiocarbonates
Aryldithiocarbonates of titanium(IV) and zirconium(IV) corresponding to [(ROCS2)2MCl2] (R = o-, m- or p-CH3C6H4 and 4-Cl-3-CH3C6H3; M = Ti or Zr) have been isolated by the reaction of sodium salt of dithiocarbonates with titanium or zirconium tetrachloride in 1:2 M ratio in CHCl3. Donor stabilized addition complexes of titanium/zirconium with aryldithiocarbonates were also successfully isolated in chloroform. These have been characterized by elemental analyses, IR, mass, TGA/DTA, SEM and heteronuclear NMR (1H, 13C and 31P) spectroscopic studies. The antimicrobial test of these complexes has also been conducted against the bacteria Klebsiella pneumonia and Enterococcus faciolus and fungus Fusarium oxysporium, which indicate potential antimicrobial activity. In addition, the antioxidant activities of the complexes were also investigated through their scavenging effect on DPPH radicals. Density Functional Theory (DFT) calculations have been carried out to investigate geometry parameters of the complexes using B3LYP method and LANL2DZ basis set. HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) energies are analyzed. Based on analytical and theoretical results, a hexacoordinate geometry is concluded around the Ti or Zr atom.

Publisher URL: www.sciencedirect.com/science

DOI: S002228601731428X

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