Titanium (IV) μ-Oxo Complex Supported by Phenoxyimine Ligand: Synthesis, Crystal Structure Characterization, DFT and Molecular Docking Studies

A new crystalline complex [Ti{La}] has been synthesized in the reaction of titanium butoxide with a phenoxyimine ligand in a 1:1 stoichiometry in toluene at room temperature under a nitrogen atmosphere. The complex has been characterized by various spectroscopic and analytic techniques. A suitable crystal analysed by X-ray diffraction establishes the formation of a stable binuclear μ -oxo-complex with a hexacoordinate titanium centre. The crystal shows a monoclinic system with space group C 1 2/c 1. X-ray crystal structure analysis reveals that this complex has a rhomboidal Ti-O-Ti core and exhibits a C 2 symmetric conformation with distorted octahedral geometry. Density functional theory (DFT) calculations using B3LYP with the basis set of 6-31+G have been performed on the activated species, giving insights into the frontier orbitals and mulliken charge analysis, which showed good correlation with the experimental findings. Additionally, in silico molecular docking of ligand and complex was carried out against HER2 inhibitor kinase. The complex exhibits high binding energy of ΔGb = -19.7 kcal/mol with the active pocket of HER2 (PDB:7JXH) than the ligand ΔGb = -8.5 kcal/mol.