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

Abstract

Abstract: A new crystalline complex [Ti{La}] has been synthesised 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 characterised 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 C2 symmetric conformation with distorted octahedral geometry. The newly synthesised Ti complex has undergone density functional theory and docking study. 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 the HER2 inhibitor kinase. The complex exhibits a higher binding energy of ΔGb = -19.7 kcal/mol with the active pocket of HER2 (PDB:7JXH) than the ligand ΔGb = -8.5 kcal/mol.