Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells

Table 2

Chemical reactivity of coumarin-derived dyes using the M06 functional combined with 6-311G(d) basis set.

Molecule
NKX-2587	1.65	6.83	2.59	3.47	1.68
NKX-2677	1.65	6.47	2.41	3.43	1.70
CTH-12	1.56	6.44	2.44	3.28	1.58
CTH-21	1.53	6.48	2.48	3.24	1.54
CTH-22	1.86	6.78	2.46	3.79	1.94
NKX-2697	1.78	6.31	2.27	3.61	1.87
CTH-122	2.00	6.54	2.27	4.01	2.16
CTH-222	2.06	6.70	2.32	4.13	2.23