DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster
Figure 1
Optimized geometry of the dye, in its protonated form, as acid chrome yellow (H3ACY), calculated at DFT/B3LYP/6-31G(d) level. The atom labeling is used in Table 1.
