Table 2.
Frontier Molecular Orbital properties of (E)-4-((2-hydroxy-3,5-diiodobenzylidene) amino)-N-(pyrimidine)-2-yl) benzene sulfonamide.
| Property | HOMO-LUMO | HOMO-1-LUMO+1 | HOMO-2-LUMO+2 |
|---|---|---|---|
| εHOMO | -4.5 | -4.6 | -4.7 |
| εLUMO | -4.4 | -3.6 | -3.4 |
| Energy gap ΔE | 0.1 | 1 | 1.3 |
| Ionisation energy (I = εHOMO = -HOMO) | 4.5 | 4.6 | 4.7 |
| Electron Affinity (A = εLUMO = -LUMO) | 4.4 | 3.6 | 3.4 |
| Global hardness (η = (I-A)/2) | 0.05 | 0.5 | 0.65 |
| Global softness (S =1/η) | 20 | 2 | 1.54 |
| Chemical Potential (μ = -(I + A)/2) | -4.45 | -4.1 | -4.05 |
| Electronegativity (χ = -μ) | 4.45 | 4.1 | 4.05 |
| Electrophilicity index (ω = μ2/2η) | 0.70 | 2.05 | 2.31 |
| Nucleophilicity index (N = 1/ω) | 1.42 | 0.49 | 0.43 |
| Electronaccepting powsr ω+ = A2/2(I-A) | 22 | 1.8 | 1.31 |
| Electrondonating power ω+ = I2/2(I-A) | 22.5 | 2.3 | 1.81 |