Research Article
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 | |
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