Table 2.
Calculated Energy and Global Chemical Descriptors values of N2M5MB by B3LYP, PBEPBE, TPSSTPSS/6–311++G (d,p) methods.
| Parameters | B3LYP | PBEPBE | TPSSTPSS |
|---|---|---|---|
| EHOMO (eV) | -6.145 | -4.740 | -4.845 |
| ELUMO (eV) | -1.483 | -1.812 | -1.718 |
| Harmonic Oscillator Model of Aromaticity (HOMA) index | 0.923 | 0.868 | 0.881 |
| Aromatic Fluctuation Index (FLU) | 0.007 | 0.0081 | 0.008 |
| Ionization potential (I) | 6.145 | 4.740 | 4.845 |
| Electron affinity (A) | 1.483 | 1.812 | 1.718 |
| Energy gap (eV) (ΔE) | 4.660 | 2.928 | 3.127 |
| Electronegativity (χ) | 3.814 | 3.276 | 3.281 |
| Chemical potential (μ) | -3.814 | -3.276 | -3.281 |
| Global hardness (ղ) | 2.331 | 1.464 | 1.564 |
| Chemical softness (S) | 0.214 | 0.341 | 0.319 |
| Electrophilicity index (ω) | 3.121 | 3.665 | 3.444 |
| Nucleophilicity index (N) ev−1 | 0.320 | 0.273 | 0.290 |
| Electron donating capability (ω -) | 5.318 | 5.486 | 5.276 |
| Electron accepting capability (ω +) | 1.504 | 2.210 | 1.998 |