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

Abstract

A novel titanium(IV) complex (Ti(L)2) with tridentate ONO-donor Schiff base ligand (H2L(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.