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

Table 1

Selected bond lengths () and dihedral angles (°) of MS3, TY3, and TY6.

		MS3		TY3		TY6
		Gas	Solvent	Gas	Solvent	Gas	Solvent
Dihedral angle	C1-C2-N3-C4	33.16	32.87	34.88	35.05	35.20	35.45
	C2-N3-C4-C5	70.94	70.89	70.32	70.27	69.60	69.20
Bond length	N3-C4	1.431	1.431	1.429	1.428	1.429	1.428
	C10-C11	1.484	1.484	1.483	1.484	1.483	1.484