LAUSR

A new series of triorganotin(IV) complexes of sparfloxacin (HL) having general formula R3SnL (where L is the monoanion of sparfloxacin (HL) and R = Me (1)/n-Bu (2)/Ph (3)/Cy (4)) have been synthesized and characterized by elemental analysis, IR, NMR (1H, 13C, 119Sn), 2D-HETCOR, ESI-MS and UV-Vis studies. These investigations suggest that, in these 1:1 monomeric derivatives the sparfloxacin ligand acts as monoanionic bidentate coordinating through the Ocarboxylate and Opyridone, and the polyhedron around tin is intermediate between pseudotetrahedral and cis-trigonal bipyramidal, with Opyridone and two organic groups in equatorial plane and the carboxylate oxygen and the third organic group in axial positions. The proposed structures have been validated by density functional theory (DFT) based quantum chemical calculations at B3LYP/6-31G(d,p)/Def2-SVP(Sn) level of theory. A detailed electronic structure calculations were performed at this level of theory to calculate atomic charges at the selected atoms, molecular electrostatic potential (MEP) map to assign sites on the surface of the molecules, the selected conceptual-DFT based global reactivity descriptors to obtain an insight into the structure and reactivity behaviour, and the frontier molecular orbital analysis to analyze the nature of frontier orbitals. All the complexes were screened for their in vitro antibacterial activity against two Gram-positive and five Gram-negative bacterial strains. All the complexes exhibited promising antibacterial activity as compared to sparfloxacin against all the chosen strains.