Table 2.
Energy values of HOMO, HOMO-1, HOMO-2, LUMO, LUMO + 1, and LUMO + 2 and the energy gap between the following; (HOMO and LUMO (Eg1), HOMO-1 and LUMO + 1 (Eg2), HOMO-2 and LUMO + 2(Eg3) for DTT, BDTTB, BDTTMB and BDTTMP compounds in gas at B3LYB/6-31G(d, p) level of theory
| Compounds | EHOMO (eV) | ELUMO (eV) | Eg1 (eV) |
EHOMO-1 (eV) | ELUMO+1 (eV) | Eg2 (eV) |
EHOMO-2 (eV) | ELUMO+2 (eV) | Eg3 (eV) |
|---|---|---|---|---|---|---|---|---|---|
| DTT | -6.281 | -2.113 | 4.168 | -6.469 | -1.564 | 4.905 | -6.920 | -0.430 | 6.490 |
| BDTTB | -5.776 | -2.247 | 3.528 | -6.106 | -1.992 | 4.114 | -6.286 | -1.478 | 4.808 |
| BDTTMB | -6.027 | -2.062 | 3.965 | -6.186 | -2.160 | 4.026 | -6.249 | -1.626 | 4.623 |
| BDTTMP | -6.183 | -2.262 | 3.921 | -6.045 | -2.012 | 4.033 | -6.300 | -1.467 | 4.833 |