Abstract: Computational energy calculations (semi-empirical and abinitio) were performed on geometrically optimized thione and thiol forms of the title compound. Minimum energy values, Heats of formation, dipole moments of the optimized geometries are evaluated, electrostatic potential, total spin density, total charge density maps and HOMO, LUMO surfaces are generated. Theoretical calculations are compared with the experimentally obtained data. Synthesized PNBTSC was characterized by LC-MS, IR, UV-Visible, 1H NMR, 13C NMR. CuII and HgII complexes of it were prepared and characterized by various spectro-analytical techniques like elemental analyses, molar conductance, magnetic susceptibility measurements, LC-MS, IR, UV-Vis, 1H NMR, ESR, TGA and DSC. Elemental analyses and LC-MS studies reveal the composition of complexes as ML. The complexes showed good activity against gram positive and gram negative bacteria.
Keywords: antibacterial activity, bidentate nature, distorted octahedral geometry, semiemperical calculations, thermal analysis
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