Table 2.
Quantum computation results of HOMO/LUMO energy gap of nitro-PAHs.
| Compounds | HOMO (eV) | LUMO (eV) | HOMO/LUMO Energy gap (eV) | ML hydroperoxides (mM) at 7 J/cm2 | |
|---|---|---|---|---|---|
| BaP series | |||||
| 1-Nitro-BaP | −5.6129 | −2.8589 | 2.754 | 753 ± 88 | |
| 2-Nitro-BaP | −5.5044 | −2.6452 | 2.8592 | 346 ± 8 | |
| 3-Nitro-BaP | −5.6004 | −2.8469 | 2.7535 | 1,205 ± 198 | |
| 6-Nitro-BaP | −5.6252 | −2.6553 | 2.9699 | 1,003 ± 143 | |
| BeP series | |||||
| 1-Nitro-BeP | −5.8815 | −2.6104 | 3.2711 | 171 ±15 | |
| 3-Nitro-BeP | −5.9286 | −2.7867 | 3.1419 | 169 ± 6 | |
| 4-Nitro-BeP | −5.9106 | −2.7579 | 3.1527 | 724 ± 13 | |
| Pyrene series | |||||
| 1-Nitropyrene | −5.8957 | −2.8085 | 3.0872 | 1,612 ± 158 | |
| 2-Nitropyrene | −5.7732 | −2.6093 | 3.1339 | 492 ± 16 | |
| 4-Nitropyrene | −5.8189 | −2.7677 | 3.0512 | 610 ± 19 | |