Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

Table 2

Calculated bond angles in degree of investigated systems at B3LYP/6-31G** level of theory.

Bond angles	TIRBD1	TIRBD2	TIRBD3	Bond angles	TIRBD1	TIRBD2	TIRBD3	THPD
C2–S1–C4	90.97	90.96	91.00	C18–S17–C20	92.40	90.96	92.60	90.66
S1–C4–C5	113.33	113.34	113.27	S17–C18–C19	111.97	113.34	109.33	114.16
S1–C2–C3	111.01	111.00	110.97	S17–C20–C21	109.10	111.00	112.73	111.12
C3–C5–C4	111.01	111.07	111.12	C19–C21–C20	115.77	111.07	109.42	110.27
C7–S8–C3	90.29	90.30	90.35	C18–C19–C21	110.75	90.30	115.87	90.0
S8–C3–C2	112.57	112.58	112.48	C23–S22–C25	93.99	112.58	92.88	113.36
S1–C2–C6	136.70	136.73	136.69	S22–C23–C24	110.61	136.73	109.64	136.84
S8–C7–C6	112.48	112.43	112.39	S22–C25–C26	108.05	112.43	111.89	112.88
S8–C7–C11	133.63	133.56	133.55	C23–C24–C26	112.27	133.56	114.44	133.41
C7–C6–S9	111.15	111.12	111.07	C24–C26–C25	115.18	111.12	111.11	111.08
C6–S9–C10	91.30	91.20	91.26	C28–S27–C30	92.80	91.20	93.08	91.40
C11–C10–S9	111.75	111.99	111.90	S27–C28–C29	109.93	111.99	110.40	111.83
C7–C11–C10	111.90	111.67	111.72	S27–C30–C31	112.22	111.67	110.18	111.97
C15–S12–C13	92.86	92.44	92.46	C28–C29–C31	114.30	92.44	111.90
S12–C15–C16	111.61	109.79	110.11	C29–C31–C30	110.76	109.79	114.34