Abstract
A titanium(IV) Schiff base complex, [Ti(L)2]·H2O, was synthesized by treating TiO(acac)2 with an ONO-donor Schiff base ligand (H2L) derived from the condensation of 4-aminobenzohydrazide and 3-methoxysalicylaldehyde. The synthesized ligand and its respective complex were characterized by various spectroscopic techniques like FT-IR, 1H NMR, 13C NMR and elemental analysis (CHN). A single-crystal X-ray diffraction (SC-XRD) analysis was also accomplished to ensure the molecular structure of the complex. The geometry around the central metal ion in [Ti(L)2]·H2O was distorted octahedral as revealed by the data collected from diffraction studies. Hirshfeld surface analysis showed that H…H interatomic contact is the most significant contributor to the crystal packing of the complex. Moreover, theoretical calculations of the Schiff base complex were carried out by DFT at the B3LYP/Def2-TZVP level of theory, which showed a good correlation with the experimental findings.
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