Table 3. Calculated EHOMO (eV), ELUMO (eV), ionization Potential (IP, eV), Electronegativity (EN, eV), the Energy Gap (ΔE, eV), Chemical Potential (CP, eV), electron Affinity (EA, eV), Softness (S, eV), Chemical Hardness (CH, eV), and Electrophilicity Index (EP, eV) of the Subject Compounds.
| EHOMO (eV) | ELUMO (eV) | ΔE (eV) | IP (eV) | EA (eV) | EN (eV) | CP (eV) | CH (eV) | S (eV–1) | EP (eV) | |
|---|---|---|---|---|---|---|---|---|---|---|
| Az | –10.22 | –1.17 | 9.05 | 10.22 | 1.17 | 5.69 | –5.69 | 4.52 | 0.11 | 3.58 |
| CrAz2 | –14.10 | –8.14 | 5.96 | 14.10 | 8.14 | 11.12 | –11.12 | 2.98 | 0.34 | 20.76 |
| MnAz2 | –17.83 | –12.35 | 5.48 | 17.83 | 12.35 | 15.09 | –15.09 | 2.74 | 0.37 | 41.58 |
| FeAz2 | –10.26 | –4.61 | 5.65 | 10.26 | 4.61 | 7.44 | –7.44 | 2.83 | 0.35 | 9.78 |