Abstract
Herein, the two typical anchoring groups are tethered into the indole chromophore and studied their impact on the molecular orbital energy levels and titania sensitization. The synthesized indole derivatives were meticulously characterized. The photophysical and time dependent density functional theory results were revealed that the indole connected rhodanine-3-acetic acid group is an efficient light harvester. The favorable electronic excitation from the highest occupied molecular orbital to the lowest unoccupied molecular orbital indicated that the dye comprised with rhodanine-3-acetic acid could be used as a prospective material for dye-sensitized solar cell applications.
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