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Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization

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Department of Chemistry, Yale University, New Haven, Connecticut 06520-81087, United States
Cite this: J. Am. Chem. Soc. 2011, 133, 23, 9014–9022
Publication Date (Web):May 9, 2011
Copyright © 2011 American Chemical Society

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    An inverse design methodology suitable to assist the synthesis and optimization of molecular sensitizers for dye-sensitized solar cells is introduced. The method searches for molecular adsorbates with suitable photoabsorption properties through continuous optimization of “alchemical” structures in the vicinity of a reference molecular framework. The approach is illustrated as applied to the design and optimization of linker chromophores for TiO2 sensitization, using the recently developed phenyl-acetylacetonate (i.e., phenyl-acac) anchor [McNamara et al. J. Am. Chem. Soc.2008, 130, 14329–14338] as a reference framework. A novel anchor (3-acac-pyran-2-one) is found to be a local optimum, with improved sensitization properties when compared to phenyl-acac. Its molecular structure is related to known coumarin dyes that could be used as lead chromophore anchors for practical applications in dye-sensitized solar cells. Synthesis and spectroscopic characterization confirms that the linker provides robust attachment to TiO2, even in aqueous conditions, yielding improved sensitization to solar light and ultrafast interfacial electron injection. The findings are particularly relevant to the design of sensitizers for dye-sensitized solar cells because of the wide variety of structures that are possible but they should be equally useful for other applications such as ligand design for homogeneous catalysis.

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    Detailed TB-LCAP optimization procedures and results, the density of states analysis for the periodic dye-TiO2 structures, the TDDFT and experimental photoabsorption spectra for phenyl-acac anion, the predicted absorption spectra and the electron injection simulation for an extended 3-acac-pyran-2-one anion using three −CH2═CH2– units, the comparison between TDDFT and extended Hückel calculations of absorption spectra for 4-acac-coumarin anion in the gas phase and adsorbed on the TiO2 surface, and complete ref 36. This material is available free of charge via the Internet at

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