Research Article
Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells
Table 1
The bond lengths (BL) of TIRBD1–TIRBD3 in Å at B3LYP/6-31G** level of theory.
| BL | THPD | TIRBD1 | TIRBD2 | TIRBD3 |
| S1–C2 | 1.726 | 1.726 | 1.726 | 1.726 | C4–C5 | 1.365 | 1.365 | 1.365 | 1.365 | C3–C5 | 1.419 | 1.419 | 1.419 | 1.419 | C2–C3 | 1.393 | 1.393 | 1.393 | 1.393 | C2–C6 | 1.413 | 1.413 | 1.413 | 1.413 | C6–C7 | 1.394 | 1.394 | 1.394 | 1.394 | S1–C4 | 1.734 | 1.734 | 1.734 | 1.734 | S8–C7 | 1.744 | 1.744 | 1.744 | 1.744 | S8–C3 | 1.742 | 1.742 | 1.742 | 1.742 | C1–C7 | 1.408 | 1.408 | 1.408 | 1.408 | C11–C10 | 1.381 | 1.381 | 1.381 | 1.381 | S9–C10 | 1.760 | 1.760 | 1.760 | 1.760 | S9–C6 | 1.721 | 1.721 | 1.721 | 1.721 | C10–C15 | 1.440 | 1.444 | 1.442 | 1.442 | C15–C16 | 1.391 | 1.381 | 1.384 | 1.381 | C15–S12 | 1.735 | 1.737 | 1.732 | 1.732 | C13–S12 | 1.725 | 1.741 | 1.743 | 1.747 | C13–C14 | 1.371 | 1.389 | 1.383 | 1.386 | C14–C16 | 1.429 | 1.420 | 1.423 | 1.423 | C13–C18 | 1.460 | 1.443 | 1.444 | 1.444 | C18–S17 | 1.723 | 1.743 | 1.734 | 1.727 | C20–S17 | 1.739 | 1.740 | 1.729 | 1.737 | C19–C21 | 1.430 | 1.413 | 1.414 | 1.437 | C18–C19 | 1.374 | 1.394 | 1.379 | 1.387 | C21–C20 | 1.390 | 1.396 | 1.395 | 1.387 | C20–C25 | 1.443 | 1.436 | 1.444 | 1.464 | S22–C25 | 1.727 | 1.748 | 1.728 | 1.732 | C23–S22 | 1.734 | 1.734 | 1.723 | 1.723 | C23–C24 | 1.385 | 1.384 | 1.380 | 1.395 | C25–C26 | 1.385 | 1.397 | 1.393 | 1.380 | C24–C26 | 1.435 | 1.426 | 1.433 | 1.430 | C23–C28 | 1.474 | 1.447 | 1.458 | 1.446 | C28–S27 | 1.749 | 1.718 | 1.715 | 1.726 | S27–C30 | 1.691 | 1.730 | 1.730 | 1.727 | C28–C29 | 1.381 | 1.399 | 1.384 | 1.370 | C31–C29 | 1.460 | 1.430 | 1.420 | 1.398 |
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