Table 5.

Contributions of pollutant, anchor group, and substrate, in %, to the electron density of MOs involved in lowest electronic transitions, calculated at DFT/B3LYP/DZVP level.

MO	pollutant	anchor	Ti24O50H4
phenol
HOMO	86.95	19.09	13.05
LUMO	0.14	0.02	99.86
LUMO+2	1.29	0.63	98.71
LUMO+89	42.65	0.01	57.35
benzoic acid
HOMO	99.58	0.67	0.42
LUMO	0.57	0.38	99.43
LUMO+2	0.15	0.01	99.85
LUMO+52	11.41	4.61	88.59
p-hydroxybenzoic acid
HOMO	96.29	8.86	3.71
LUMO	0.45	0.29	99.55
LUMO+2	0.04	0.001	99.96
LUMO+81	91.59	0.32	8.41
salicylic acid
HOMO	88.33	21.84	11.67
LUMO	0.27	0.14	99.73
LUMO+8	2.48	1.49	97.52
LUMO+84	31.81	2.38	68.18