Synergy Between DFT Calculations and Experimental Studies on the Optimized Structures and the Antibacterial Potential of Some Novel Tetra‐ and Penta Coordinated Organic‐ Inorganic Hybrid Complexes of Titanium(IV)

The generation, structure, reactivity and antibacterial potential of some tetra‐ and penta coordinated organic‐inorganic hybrid complexes of titanium(IV) were comprehensively studied experimentally and theoretically by using density functional theory (DFT). These complexes were generated by the reaction of titanium isopropoxide with sterically demanding oximes of heterocyclic β‐diketones in 1:1 molar ratio in dry benzene. The chemical structures of titanium complexes were systematically modified using relatively sterically undemanding acetoxime as coligand. The reaction of the synthesized complexes TiL(OPr i ) 2 with the relatively undemanding acetoxime in 1:1 molar ratio in dry benzene afforded the complexes of the type TiLL'(OPr i ). Further reaction of the complexes TiLL'(OPr i ) with acetoxime in 1:1 molar ratio in dry benzene resulted in the formation of the complexes of the type TiL(L') 2 . Plausible structures of these newly generated organic‐inorganic hybrid complexes of titanium(IV) were suggested on the basis of physico‐chemical, spectral and mass studies. The optimized structures of the complexes TiLL'(OPr i ) and TiL(L') 2 were given by density functional theory (DFT/B3LYP method). DFT was used to investigate molecular orbitals, molecular electrostatic potential(MEP) and chemical reactivity of the complexes. Some of these complexs were screened against A.Flavus, P. Aeruginosa and E.Coli . These titanium(IV) complexes are potential candidates for use as antibacterial agents. The antibacterial activity of titanium(IV) complexes has been correlated with some of the principal quantum chemical descriptors.