Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells

Table 10

Selected bond lengths (Å) and dihedral angles (°) of TY6 and TY6-X.

		TY6	TY6-1A	TY6-2A	TY6-3A	TY6-4A	TY6-1B	TY6-2B
Dihedral angle	C1-C2-N3-C4	35.20	35.30	35.24	36.69	34.88	35.38	35.63
	C2-N3-C4-C5	69.60	69.45	69.21	71.38	70.71	69.31	69.10
	C6-C7-C8-C9	29.70	65.82	26.82	29.65	49.99	55.01	26.9
Bond length	C3-C4	1.429	1.429	1.429	1.431	1.430	1.429	1.428
	C7-C8	1.478	1.489	1.477	1.477	1.486	1.480	1.476
	C10-C11	1.483	1.487	1.493	1.496	1.486	1.487	1.486
		TY6-3B	TY6-4B	TY6-1C	TY6-2C	TY6-3C	TY6-4C
Dihedral angle	C1-C2-N3-C4	35.42	35.17	34.6	31.38	35.29	31.12
	C2-N3-C4-C5	68.97	69.46	70.69	70.07	69.28	70.65
	C6-C7-C8-C9	27.65	38.33	49.15	26.70	28.43	30.95
Bond length	C3-C4	1.428	1.429	1.429	1.430	1.429	1.431
	C7-C8	1.476	1.477	1.478	1.477	1.477	1.477
	C10-C11	1.491	1.486	1.486	1.483	1.486	1.485