Table 3 The HOMO Energy (EHOMO), LUMO Energy (ELUMO), HOMO–LUMO Energy Gap (ΔEH-L) in eV, electronegativity (χ), global hardness (η), softness (δ) and electrophilicity (ω) at B3LYP/6-31G* Level of Theory
Molecules | EHOMO | ELUMO | ΔEH-L | χ | η | δ | ω |
|---|---|---|---|---|---|---|---|
3a | −5.74 | −2.46 | 3.29 | 4.10 | 1.64 | 0.61 | 5.11 |
3b | −5.64 | −2.39 | 3.25 | 4.02 | 1.63 | 0.61 | 4.96 |
3c | −5.90 | −2.68 | 3.22 | 4.29 | 1.61 | 0.62 | 5.72 |
5a | −5.68 | −2.50 | 3.18 | 4.09 | 1.59 | 0.63 | 5.26 |
5b | −5.58 | −2.43 | 3.15 | 4.01 | 1.57 | 0.64 | 5.10 |
5c | −5.84 | −2.73 | 3.11 | 4.28 | 1.56 | 0.64 | 5.89 |
7a | −5.77 | −1.99 | 3.79 | 3.88 | 1.89 | 0.53 | 3.97 |
7b | −5.69 | −1.99 | 3.71 | 3.84 | 1.85 | 0.54 | 3.98 |
7c | −5.91 | −2.08 | 3.83 | 3.99 | 1.91 | 0.52 | 4.16 |