Table 2 EHOMO and ELUMO as well as ΔE gap of neutral and protonated form of investigated compounds.
Compound | EHOMO , (eV) | ELUMO (eV) | ΔE (eV) |
|---|---|---|---|
Gas (neutral) | |||
1 | − 6. 261 | − 1.611 | 4.651 |
2 | − 6.262 | − 1.615 | 4.647 |
3 | − 6.214 | − 1.566 | 4.64 |
Gas (protonated) | |||
1 | − 9.632 | − 5.738 | 3.894 |
2 | − 9.562 | − 5.630 | 3.932 |
3 | − 9.571 | − 5.643 | 3.927 |
Aqueous (neutral) | |||
1 | − 6.427 | − 1.711 | 4.717 |
2 | − 6.416 | − 1.700 | 4.715 |
3 | − 6.413 | − 1.710 | 4.713 |
Aqueous (protonated) | |||
1 | − 7.090 | − 2.466 | 4.624 |
2 | − 7.068 | − 2.432 | 4.636 |
3 | − 7.078 | − 2.455 | 4.623 |
