Tetranuclear Oxo-Titanium Clusters with Different Carboxylate Aromatic Ligands: Optical Properties, DFT Calculations, and Photoactivity.

ABSTRACT: Titanium(IV) oxo-clusters of the general formula (Ti₄O₂(OiBu)10(O₂CR')₂) (R' = C13H₉ (1), PhCl (2), PhNO₂ (3)) were studied in order to estimate their potential photoactivity. The structure of the resulting tetranuclear Ti(IV) oxo-complexes was then determined via single crystal X-ray diffraction, infrared and Raman spectroscopy, and electron spin resonance (ESR). An analysis of diffuse reflectance spectra (DRS) allowed for the assessment of band gap values of (1)⁻(3) microcrystalline samples complexes. The use of different carboxylate ligands allowed the band gap of tetranuclear Ti(IV) oxo-clusters to be modulated in the range of 3.6 eV⁻2.5 eV. Density functional theory (DFT) methods were used to explain the influence of substitutes on band gap and optical activity. Dispersion of (1)⁻(3)

SUBMITTER: Janek M 

PROVIDER: S-EPMC6164694 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature