Research Article
DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster
Table 1
Proton affinities (PA) of H3ACY in water solution using the PCM approach [
42,
43].
| | Dye (deprotonation site) | Energy (hartree) | Proton affinity (eV) |
| | ACY3− (missing all three: H1, H2, and H3) | −1459.0783688 | 36.97 | | H1-ACY2− (missing H2 and H3) | −1459.5074405 | 25.29 | | H2-ACY2− (missing H1 and H3) | −1459.5449373 | 24.27 | | H3-ACY2− (missing H1 and H2) | −1459.5473253 | 24.21 | | H1H2-ACY− (missing H3) | −1459.9751650 | 12.57 | | H1H3-ACY− (missing H2) | −1459.9792599 | 12.45 | | H2H3-ACY− (missing H1) | −1460.0061527 | 11.72 | | H3ACY | −1460.4369320 | — |
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