Table 5. Frontier molecular orbital (FMO) energies of synthesized compounds 1–6 .
| Parameter (eV) | o-Nitrosulfonamides | N-Cycloamino-o-sulfanilamides | ||||
|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | 6 | |
| HOMO energy (E HOMO) | −7.228 | −7.386 | −6.415 | −6.189 | −6.211 | −6.142 |
| LUMO energy (E LUMO) | −2.982 | −2.973 | −3.175 | −1.627 | −1.287 | −1.451 |
| ΔE gap | 4.246 | 4.413 | 3.24 | 4.562 | 4.924 | 4.691 |
| Ionization potential (I) | 7.228 | 7.386 | 6.415 | 6.189 | 6.211 | 6.142 |
| Electron affinity (A) | 2.982 | 2.973 | 3.175 | 1.627 | 1.287 | 1.451 |
| Chemical potential (μ) | −5.105 | −5.1795 | −4.795 | −3.908 | −3.749 | −3.7965 |
| Electronegativity (χ) | 5.105 | 5.1795 | 4.795 | 3.908 | 3.749 | 3.7965 |
| Global hardness (η) | 2.123 | 2.2065 | 1.62 | 2.281 | 2.462 | 2.3455 |
| Global softness (S) | 0.471 | 0.453 | 0.617 | 0.438 | 0.406 | 0.426 |
| Global electrophilicity (ω) | 27.664 | 29.597 | 18.624 | 17.418 | 17.301 | 16.903 |