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

Table 7

Contributions of various groups, in %, to the electron density of the HOMO and LUMO, calculated at DFT/B3LYP/DZVP level.

Dye	TiO2	Dye	BSA	–N=N–	SA	O′	O′′	O
H1-ACY^2−	29.37	70.63	21.43	30.21	18.99	0.042	0.133	0.830
H3-ACY^2−	70.83	29.17	6.58	12.32	10.28	0.256	0.194	0.280
H1H3-ACY^−	79.42	20.58	5.05	7.70	7.83	0.084	0.521	0.211

BSA: benzenesulfonic acid, SA: salycilic acid.