Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies of titanium(IV) Schiff base complex

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.

Graphical Abstract

Keywords:

• Titanium(IV)
• ONO-Donor tridentate Schiff base
• SC-XRD
• HAS
• DFT

Acknowledgments

We gratefully acknowledge practical support of this study by Ardakan University and Payame Noor University.

Disclosure statement

No potential conflict of interest was reported by the authors.