Computational study of titanium (IV) complexes with organic chromophores
作者： Ivan Kondov , Haobin Wang , Michael Thoss
DOI: 10.1002/QUA.20885
关键词:
摘要: A computational study of small titanium complexes with the chromophores catechol, alizarin, and coumarin 343 is presented. Employing density functional theory (DFT), ground-state geometries, energies, harmonic frequencies different compounds are calculated. Furthermore, time-dependent DFT configuration interaction singles (CIS) method used to determine excitation energies excited-state gradients. Based on these results, character excited states as well electronic-vibrational coupling strengths analyzed, implications for electron-transfer reactions at dye–semiconductor interfaces discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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sci-hub.se 参考文章(75)
P. C. Redfern, P. Zapol, L. A. Curtiss, T. Rajh, M. C. Thurnauer, Computational studies of catechol and water interactions with titanium oxide nanoparticles. Journal of Physical Chemistry B. ,vol. 107, pp. 11419- 11427 ,(2003) , 10.1021/JP0303669
Robert Huber, Jacques E Moser, Michael Grätzel, Josef Wachtveitl, Observation of photoinduced electron transfer in dye/semiconductor colloidal systems with different coupling strengths Chemical Physics. ,vol. 285, pp. 39- 45 ,(2002) , 10.1016/S0301-0104(02)00687-0
F. P. Rotzinger, M. Grätzel, A. Vittadini, A. Selloni, Structure and Energetics of Water Adsorbed at TiO 2 Anatase \(101\) and \(001\) Surfaces Physical Review Letters. ,vol. 81, pp. 2954- 2957 ,(1998) , 10.1103/PHYSREVLETT.81.2954
Thomas Bredow, Karl Jug, SINDO1 study of photocatalytic formation and reactions of OH radicals at anatase particles The Journal of Physical Chemistry. ,vol. 99, pp. 285- 291 ,(1995) , 10.1021/J100001A044
Peter Deglmann, Filipp Furche, Efficient characterization of stationary points on potential energy surfaces Journal of Chemical Physics. ,vol. 117, pp. 9535- 9538 ,(2002) , 10.1063/1.1523393
Stefan Grimme, Filipp Furche, Reinhart Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation Chemical Physics Letters. ,vol. 361, pp. 321- 328 ,(2002) , 10.1016/S0009-2614(02)00975-2
Hirendra Nath Ghosh, Charge Transfer Emission in Coumarin 343 Sensitized TiO2 Nanoparticle: A Direct Measurement of Back Electron Transfer Journal of Physical Chemistry B. ,vol. 103, pp. 10382- 10387 ,(1999) , 10.1021/JP9918611
Rüdiger Bauernschmitt, Marco Häser, Oliver Treutler, Reinhart Ahlrichs, Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions Chemical Physics Letters. ,vol. 264, pp. 573- 578 ,(1997) , 10.1016/S0009-2614(96)01343-7
Jacques. Moser, Swarnalatha. Punchihewa, Pierre P. Infelta, Michael. Graetzel, Surface complexation of colloidal semiconductors strongly enhances interfacial electron-transfer rates Langmuir. ,vol. 7, pp. 3012- 3018 ,(1991) , 10.1021/LA00060A018
Encai Hao, Neil A. Anderson, John B. Asbury, Tianquan Lian, Effect of Trap States on Interfacial Electron Transfer between Molecular Absorbates and Semiconductor Nanoparticles Journal of Physical Chemistry B. ,vol. 106, pp. 10191- 10198 ,(2002) , 10.1021/JP021226M