DFT Study of Binding and Electron Transfer from a Metal-Free Dye with Carboxyl, Hydroxyl, and Sulfonic Anchors to a Titanium Dioxide Nanocluster

Table 8

Orbital overlap between the key molecular orbitals (the excited state of the dye and the conduction band edge of the substrate), calculated at DFT/B3LYP/DZVP level.

H2-ACY^2−	H1H2-ACY^−	H1-ACY^2−	H3-ACY^2−	H1H3-ACY^−	H2H3-ACY^−
0.0061	0.0097	0.0294	0.0199	0.0424	0.0042