Table 3. Quantum Chemical Parameters of FA and FAM Obtained by DFT Methods.
| parameters | FA | FAM |
|---|---|---|
| EHOMO (eV) | –6.2056 | –6.1675 |
| ELUMO (eV) | –1.9489 | –2.0648 |
| energy gap (ΔE) (eV) | 4.2567 | 4.1027 |
| ionization potential (IP) (eV) | 6.2056 | 6.1675 |
| electron affinity (EA) (eV) | 1.9489 | 2.0648 |
| electronegativity (χ) (eV) | 4.0772 | 4.1161 |
| global hardness (η) (eV) | 2.1283 | 2.0513 |
| softness (σ) (eV–1) | 0.4698 | 0.4875 |
| chemical potential(μ) (eV) | –4.0772 | –4.1161 |
| electrophilicity index (ω) (eV) | 3.9053 | 4.1296 |