| Due to their low cost, good optical, thermodynacally stabe, molecularstructure-diversified and easily modified advantages, tetrapyrrollic sensitizers (such asporphyrins and phthalocyanines) have attracted much concern. Based on quantumchemistry theory, we designed and calculated many series of ruthenium porphyrin andruthenium phthalocyanine complexes, and clarified the regularity of their electronicstructures, spectroscopic transitions properties and redox potentials. Changes ofsubstitued position of anchors (-COOH) and sorts of donor ligands (haloaryl instead oftraditional isothiocyanato group) have improved electron injection from excited dye intosemiconductor and thermodynamical stability of photosensitizer, which would providetheoretical support for their experimental synthesis. The N3-sensitized TiO2nanoparticle, including (TiO2)38,[(TiO2)38(TiO)]2+and [(TiO2)38(TiO)2]4+clusters, hasbeen fully optimizated. We obtained six stable structures with various carboxyladsorption modes, which were confirmed minimum points by analytical frequencycalculations. The adsorption energy and charge transfer property were examined.Building on time-dependent density functional theory (TD-DFT), electronicspectroscopy of the dye-sensitized TiO2cluster in ethanol was successfully calculated. |
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