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

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 [Ti 4 O(O i Pr) 10 (O 3 C 14 H 8 ) 2 ] (1) and [Ti 6 O 4 (O i Pr) 2 (O 3 C 14 H 8 ) 4 (O 2 CEt) 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.