Table 2 HOMO and LUMO energies, along with band gap
Compounds no | EHOMO (eV) | ELUMO (eV) | ΔE (eV) |
|---|---|---|---|
3a | − 5.93 | − 1.39 | 4.54 |
3b | − 5.39 | − 0.92 | 4.47 |
3c | − 5.83 | − 1.38 | 4.45 |
3d | − 5.99 | − 1.50 | 4.49 |
3e | − 5.84 | − 1.69 | 4.15 |
3f | − 5.39 | − 1.12 | 4.26 |
3g | − 6.08 | − 1.77 | 4.31 |
3h | − 5.60 | − 1.06 | 4.52 |
3i | − 5.60 | − 1.05 | 4.55 |
3j | − 6.04 | − 1.43 | 4.61 |
3k | − 5.91 | − 1.40 | 4.50 |
3l | − 5.81 | − 1.59 | 4.21 |
3m | − 4.98 | − 0.86 | 4.12 |
3n | − 5.06 | − 1.16 | 3.89 |
3o | − 5.24 | − 1.04 | 4.19 |
3p | 6.05 | − 1.38 | 4.67 |