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

Area of Science:

• Inorganic Chemistry
• Materials Science
• Computational Chemistry

Background:

• Titanium-oxo complexes (TOCs) are versatile compounds with diverse applications.
• Stabilization of TOCs with organic ligands influences their structural and electronic properties.
• Understanding structure-reactivity relationships is crucial for designing new materials.

Purpose of the Study:

• To synthesize and characterize novel titanium-oxo complexes (TOCs) stabilized by 9-hydroxy-9-fluorenecarboxylate ligands.
• To investigate the structural, electronic, and physicochemical properties of the synthesized TOCs.
• To compare the reactivity of the synthesized complexes.

Main Methods:

• Single-crystal X-ray diffraction for structural determination.
• Vibrational spectroscopy (IR, Raman), UV-Vis-DRS, and powder XRD for molecular analysis.
• Density functional theory (DFT) for electronic structure and reactivity calculations.

Main Results:

• Two novel TOCs, [Ti4O(OiPr)10(O3C14H8)2] (1) and [Ti6O4(OiPr)2(O3C14H8)4(O2CEt)6] (2), were successfully synthesized and structurally characterized.
• Comprehensive structural and electronic analyses were performed using a combination of experimental and computational techniques.
• DFT calculations revealed significant differences in charge distribution and predicted higher reactivity for complex 2 compared to complex 1.

Conclusions:

• The study successfully synthesized and characterized two new titanium-oxo complexes.
• The combined experimental and computational approach provided detailed insights into their structures and properties.
• Complex 2 demonstrates enhanced reactivity, suggesting potential for tailored applications in catalysis or materials science.