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

Table 4

Distances, in Å, and angles, in ^o, relevant to the binding through the –COOH group of the dye to the nanocluster. The geometry was optimized at DFT/B3LYP/3-21G(d) level.

	H2-ACY^2−	H1H2-ACY^−
𝑟(Ti–O)	1.949	1.980
𝑟(Ti–O′)	2.038	2.059
ψ	39.10	32.41
θ	13.14	8.82
φ	−4.31	−3.83