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Materials 2018, 11(9), 1661; https://doi.org/10.3390/ma11091661

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

1
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, ul. Gagarina 7, 87-100 Toruń, Poland
2
Nano-implant Ltd. Gagarina 5/102, 87-100 Toruń, Poland, NIP 9562314777
3
Faculty of Chemistry, Wrocław University, ul. F. Joliot-Curie 14, 50-383 Wrocław, Poland
*
Author to whom correspondence should be addressed.
Received: 26 July 2018 / Revised: 29 August 2018 / Accepted: 4 September 2018 / Published: 8 September 2018
(This article belongs to the Special Issue Novel Photoactive Materials)
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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) microcrystals in the poly(methyl methacrylate) (PMMA) matrixes enabled the formation of composite materials for which the potential photocatalytic activity was estimated through the study on methylene blue (MB) photodegradation processes in the presence of UV light. The results obtained revealed a significant influence of carboxylate ligands functionalization on the photoactivity of synthesized tetranuclear Ti(IV) oxo-complexes. View Full-Text
Keywords: titanium(IV) oxo-clusters; photoactivity; band gap modification; photoluminescence; DFT calculations; composite materials titanium(IV) oxo-clusters; photoactivity; band gap modification; photoluminescence; DFT calculations; composite materials
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Janek, M.; Radtke, A.; Muzioł, T.M.; Jerzykiewicz, M.; Piszczek, P. Tetranuclear Oxo-Titanium Clusters with Different Carboxylate Aromatic Ligands: Optical Properties, DFT Calculations, and Photoactivity. Materials 2018, 11, 1661.

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