Investigation of titanium(iv)-oxo complexes stabilized with α-hydroxy carboxylate ligands: structural analysis and DFT studies

Abstract

This paper explores the findings on the structures and physicochemical properties of titanium-oxo complexes (TOCs) stabilized by 9-hydroxy-9-fluorenecarboxylate ligands. Two complexes, with the overall formulas [Ti₄O(OⁱPr)₁₀(O₃C₁₄H₈)₂] (1) and [Ti₆O₄(OⁱPr)₂(O₃C₁₄H₈)₄(O₂CEt)₆] (2), have been synthesized. The structures of the isolated crystals (1 and 2) were determined using single-crystal X-ray diffraction. Molecular structure analysis of the crystals also employed vibrational spectroscopic techniques (IR and Raman), UV–Vis diffuse reflectance spectroscopy (UV–Vis–DRS), and powder X-ray diffraction (XRD). Density functional theory (DFT) was utilized to elucidate the electronic structures of these complexes. Furthermore, the theoretical charge distribution in 1 and 2 and their reactivity were calculated. The results of these investigations suggest that the reactivity of 2 is significantly greater than that of 1.