Table 7.
Global reactivity indices and energy level distribution of frontier orbitals.
| Compd. | *E (eV) | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | µ (Debye) | Η (eV) | ς (eV−1) | μo (eV) | Ω (eV) | n (eV−1) | Ip (eV) | EA (eV) | X (eV) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4c | 36.297 | − 6.278 | − 4.094 | 2.184 | 2.935 | 1.092 | 0.916 | − 5.186 | 12.31 | 0.081 | 6.278 | 4.094 | 5.18 |
| 4d | 28.488 | − 6.588 | − 5.971 | 0.617 | 2.745 | 0.308 | 3.247 | − 6.279 | 72.42 | 0.014 | 6.588 | 5.971 | 6.28 |
| 4e | 35.918 | − 6.390 | − 5.521 | 0.869 | 0.505 | 0.434 | 2.304 | − 5.955 | 40.85 | 0.024 | 6.390 | 5.521 | 5.95 |
*E: minimized energy (kcal/mol); µ: dipole moment; η: global hardness; ς: global softness; μo: chemical potential; ω: global electrophilicity index; n: nucleophilicity index; IP: ionization potential; EA: electron affinity; x: electronegativity.