UV-Visible spectra of peroxotitanate complexes

Автор: Matveychuk Yu.V., Krivtsov I.V., Ilkaeva M.V., Avdin V.V.

Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry

Статья в выпуске: 3 т.7, 2015 года.

Бесплатный доступ

Comparative analysis of calculated (subject to solvent influence in PCM model) and experimental UV-visible spectra of peroxotitanate complexes in solutions at various conditions of occurrence. It has been shown that the change of complex composition, dependent on the solution pH value, leads to the change of characteristic absorption bands of UV-visible spectra in the wavelength range exceeding 320 nm. The tendency of the absorption bands in solution spectra to shift is correlated to the change of calculated spectra in accordance with the monomer complex unit. It has been suggested that the color of the complex solution in weakly acidic and neutral media is related to appearance of hydroperoxy-bonds between titanium atoms.

Еще

Peroxotitanate complexes, electronic absorption spectra, pcm, td-dft

Короткий адрес: https://sciup.org/147160318

IDR: 147160318

Список литературы UV-Visible spectra of peroxotitanate complexes

Handbook of Sol-Gel Science and Technology. Vol. 1. Sol-Gel Processing/Sakka, S. (Ed.). -KLUWER ACADEMIC PUBLISHERS, 2005. -P. 108-112.
Muehlebach, J. The Peroxo Complexes of Titanium/J. Muehlebach, K. Mueller, G. Schwarzenbach//Inorganic Chemistry. -1970. -Vol. 9. -No. 11. -P. 2381-2390.
Application of Water Soluble Titanium Complexes as Precursors for Synthesis of Titanium Containing Oxides via Aqueous Solution Processes/M. Kakihana, M. Kobayashi, K. Tomita, V. Petrykin//Bulletin of the Chemical Society of Japan. -2010. -Vol. 83. -No. 11. -P. 1285-1308.
Stable Titanium Superoxide Radicals in Aqueous Ti-peroxy Gels and Ti-peroxide Solutions/P. Tengvall, B. Wälivaara, J. Westerling, I. Lundström//Journal of Colloid and Interface Science. -1991. -Vol. 143. -No. 2. -P. 589-592.
Гарифзянова, Г.Г. Квантово-химическое исследование строения биметаллических нанокластеров платины и иридия. ч. 1. Кластер Pt3Ir./Г.Г. Гарифзянова, Д. В. Чачков, А. Г. Шамов//Вестник КГТУ. -2010. -Т. 10. -С. 11-17.
Runge, E. Density-Functional Theory for Time-Dependent Systems/E. Runge, E. K. Gross//Physical Review Letters. -1984. -Vol. 52. -P. 997-1000.
Dreuw, A. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules/A. Dreuw, M. Head-Gordon//Chemical Reviews. -2005. -Vol. 105. -P. 4009-4037.
Sever, R.R. DFT Study of Solvent Coordination Effects on Titanium Based Epoxidation Catalysts. Part One: Formation of the Titanium Hydroperoxo Intermediate/R.R. Sever, T.W. Root//The Journal of Physical Chemistry B. -2003. -Vol. 107. -P. 4080-4089.
On the Structure and Coordination of the Oxygen-donating Species in Ti|MCM-41/TBHP Oxidation Catalysts: a Density Functional Theory and EXAFS Study/Barker C.M., Gleeson D., Kaltsoyannis N. et al.//Physical Chemistry Chemical Physics. -2002. -Vol. 4. -P. 1228-1240.
Munakata, H. DFT Study on Peroxo Complex in Titanosilicate Catalyst: Hydrogen Peroxide Activation on Titanosilicalite 1 Catalyst and Reaction Mechanisms for Catalytic Olefin Epoxidation and for Hydroxylamine Formation from Ammonia/H. Munakata, Y. Oumi, A. Miyamoto//The Journal of Physical Chemistry B. -2001. -Vol. 105. -P. 3493-3501.
Chin-Lung Kuo The Electronic Structure Changes and the Origin of the Enhanced Optical Properties in N-doped Anatase TiO2 -a Theoretical Revisit/Chin-Lung Kuo, Wei-Guang Chen, Tzu-Ying Chen//Journal of Applied Physics. -2014. -Vol. 116. -P. 093709-1-7.
Visible Light Absorption of N Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations/N. Govind, K. Lopata, R. Rousseau et al.//The Journal of Physical Chemistry Letters. -2011. -Vol. 2. -P. 2696-2701.
Experimental and Theoretical Studies of Fe-doped TiO2 Flms Prepared by Peroxo Sol-gel Method/D.V. Welliaa, Qing Chi Xua, Mahasin Alam Sk et al.//Applied Catalysis A: General. -2011. -Vol. 401. -P. 98-105.
First Isolated Active Titanium Peroxo Complex: Characterization and Theoretical Study/O.A. Kholdeeva, T.A. Trubitsina, R.I. Maksimovskaya et al.//Inorganic Chemistry. -2004. -Vol. 43. -P. 2284-2292.
Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules/B. Mennucci, J. Tomasi, R. Cammi et al.//The Journal of Physical Chemistry A. -2002. -Vol. 106. -P. 6102-6113.
Tomasi, J. Quantum Mechanical Continuum Solvation Models/J. Tomasi, B. Mennucci, R. Cammi//Chemical Reviews. -2005. -Vol. 105. -P. 2999-3094.
Controlling Phase, Crystallinity, and Morphology of Titania Nanoparticles with Peroxotitanium Complex: Experimental and Theoretical Insights/Manaswita Nag, Sutapa Ghosh, Rohit Kumar Rana et al.//The Journal of Physical Chemistry Letters. -2010. -Vol. 1. -P. 2881-2885.
Adamo, C. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model/C. Adamo, V. Barone//The Journal of Chemical Physics. -1999. -Vol. 110. -P. 6158-6170.
Becke, A.D. Density-functional Thermochemistry. 3. The Role of Exact Exchange/A.D. Becke//The Journal of Chemical Physics. -1993. -Vol. 98. -P. 5648-5652.
Chengteh Lee Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density/Chengteh Lee, Weitao Yang, R.G. Parr//Physical Review B: Condensed Matter and Materials Physics. -1988. -Vol. 37. -P. 785-789.
Hariharan, P. C. The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies/P. C. Hariharan, J. A. Pople//Theoretica Chimica Acta. -1973. -Vol. 28. -No. 3. -P. 213-222.
6-31G* Basis Set for Atoms K through Zn/V.A. Rassolov, J.A. Pople, M.A. Ratner, T.L. Windus//The Journal of Chemical Physics. -1998. -Vol. 109. -P. 1223-1229.
Wadt, W.R. Ab initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi/W.R. Wadt, P. Jeffrey Hay//The Journal of Chemical Physics. -1985. -Vol. 82. -P. 284-298.
Emsley, J. The Elements (3rd Ed.)/Emsley J. -Oxford: Oxford University Press, 1998. -300 p.
Granovsky, A.A. Firefly version 8/A.A. Granovsky. -http://classic.chem.msu.su/gran/firefly/index.html (дата обращения 01.06.2015).
Ruxiong Cai pH Effect on the Optical Properties of Peroxo-Titanium Complex/Ruxiong Cai, Kiminori Itoh, Changqing Sun//Materials Research Society Proceedings. -2006. -Vol. 900. -P. 0900 O13 05.1-0900 O13 05.8.

Еще

Статья научная