Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies

•Novel Titanium(IV) Schiff base complex was synthesized by treating TiO(acac)2 with an ONO donor Schiff base ligand.•Characterization was conducted spectroscopically by FT-IR, NMR and CHN analysis.•The crystal structure of the complex was examined by single crystal X-ray diffraction technique.•Hirshfeld surface (HS) anatomy was elaborated by crystal explorer software.•Electronic and structural parameters of the complex were studied by B3LYP/Def2-TZVP method. A novel titanium(IV) complex (Ti(L)2) with tridentate ONO-donor Schiff base ligand (E)-4-amino-N'-(3-ethoxy-2-hydroxybenzylidene)benzohydrazide) was synthesized. The synthesized H2L ligand and Ti(L)2 complex were characterized by various spectroscopic techniques like FT-IR, 1H NMR, 13C NMR and elemental analysis (CHN). The single crystal X-ray diffraction (SC-XRD) was also accomplished to ensure the exact molecular structure of the complex. The geometry around the central metal ion in the complex was distorted octahedral as revealed by the data collected from diffraction studies. Hirshfeld surface analysis, QTAIM, MEP and NCI calculations were carried out to explore deeply into the nature and types of the non-covalent interactions. Moreover, theoretical calculations of the Schiff base complex were carried out by DFT at B3LYP/Def2-TZVP level of theory, which showed good correlation with the experimental findings. Novel Titanium(IV) Schiff base complex is synthesized and characterized by SC-XRD to confirm its geometry. Furthermore, DFT calculations and HS analysis of the complex is also reported. [Display omitted]