Research Article
DFT Study of Polythiophene Energy Band Gap and Substitution
Effects
Table 1
Values of interring bond lengths
(Å) of the studied compounds obtained by B3LYP/6-31G(d,p) level.
| | Compounds | | | | | | | |
| | 8T | 1.445 | 1.441 | 1.440 | 1.440 | 1.440 | 1.441 | 1.445 |
| | 8TOC | HT | 1.441 | 1.435 | 1.434 | 1.433 | 1.434 | 1.435 | 1.439 | | HH | 1.445 | 1.434 | 1.438 | 1.432 | 1.438 | 1.434 | 1.445 | | TT | 1.439 | 1.438 | 1.432 | 1.437 | 1.432 | 1.438 | 1.439 |
| | 8TCOC | HT | 1.451 | 1.447 | 1.446 | 1.446 | 1.446 | 1.447 | 1.451 | | HH | 1.449 | 1.456 | 1.446 | 1.454 | 1.446 | 1.454 | 1.448 | | TT | 1.459 | 1.446 | 1.455 | 1.446 | 1.455 | 1.446 | 1.459 |
| | 8TOOC | 1.442 | 1.439 | 1.438 | 1.438 | 1.438 | 1.439 | 1.442 |
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