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)

Abstract

The generation, structure, reactivity and antibacterial potential of some tetraand 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 βdiketones 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 ) andTiL(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.

Electrostatic Potential Fitting Method Using Constrained Spatial Electron Density Expanded with Preorthogonal Natural Atomic Orbitals

“…Moreover, this reaction occurs in the aqueous phase and allows us to illustrate our method for a condensed-phase calculation. In the second system, we computed atomic charges using the data sets prepared in previous studies. ,− The data sets consist of 1421 different organic and inorganic molecules and can show the suitability of our fitting method for both organic and inorganic molecules.…”

Preparation of Cu(II), Ni(II), Ti(IV), VO(IV), and Zn(II) Metal Complexes Derived from Novel vic‐Dioxime and Investigation of Their Antioxidant and Antibacterial Activities

“…On the other hand, the most characteristic FT-IR peaks of the vic-dioxime ligand (1) are observed at 3246, 1613, and 1242 cm À 1 , which correspond to υ(OÀ H), υ(C=N), and υ(NÀ O) stretching vibrations, respectively. [25,26] In the FT-IR spectra of metal-oxime complexes (2 -6), the four coordination sites of the metal ions were occupied by four nitrogen atoms of the free dioxime ligand (1). It was observed that infrared spectra of metal complexes (2 -6) of this free vic-dioxime ligand (1) were compared, some peaks belonging to the dioxime ligand disappeared, while some vibrational peaks shifted to low or high frequency after complexation.…”

The computational study, thermodynamic parameters, and partial inhibition of spermatogenesis exhibited by toxicophores scaffolds of an organic–inorganic hybrid complex of tributyltin (IV)

“…A computational study is an essential tool for predicting the electronic properties and the structure of synthesized materials, [1,2] which find applications in various fields. [3,4] The chemistry of organic-inorganic hybrid complexes becomes the thrust area of research as these complexes exhibit improved medicinal properties and may use in drug design.…”