Table 3.
Frontier molecular orbital properties of 4,5-bis [(E)-2-phenylethenyl]-1H,1′H-2,2′-biimidazole in gas phase, water and chloroform.
| Property | Gas | Water | Chloroform |
|---|---|---|---|
| ԑHOMO | −4.9965 | −5.1132 | −5.0667 |
| ԑLUMO | −1.8438 | −1.9437 | −1.9023 |
| Energy gap ΔE | 3.1527 | 3.1695 | 3.1644 |
| Ionisation energy (I = ԑHOMO = -HOMO) | 4.9965 | 5.1132 | 5.0667 |
| Electron Affinity (A = ԑLUMO = -LUMO) | 1.8438 | 1.9437 | 1.9023 |
| Global hardness (Ƞ = (I-A)/2) | 1.5763 | 1.5847 | 1.5822 |
| Global softness (S = 1/Ƞ) | 0.6343 | 0.6310 | 0.6320 |
| Chemical Potential (μ = -(I + A)/2) | −3.4201 | −3.5284 | −3.4845 |
| Electronegativity (χ = -μ) | 3.4201 | 3.5284 | 3.4845 |
| Electrophilicity index (ω = μ2/2Ƞ) | 3.0363 | 3.1408 | 3.0992 |
| Nucleophilicity index (N = 1/ω) | 0.3293 | 0.3183 | 0.3226 |
| Electronaccepting powsr (ω+ = A2/2(I-A) | 0.2924 | 0.3066 | 0.3005 |
| Electrondonating power (ω+ = I2/2(I-A) | 0.7924 | 0.8066 | 0.8005 |