Table 2.
Quantum chemical parameters of compounds 6d, 6e, 10c and 10d.
| Parameter | 5d | 5e | 9c | 9d |
|---|---|---|---|---|
| Et (eV) | −40.188 | −49.578 | −50.556 | −63.062 |
| ELUMO (eV) | −3.13 | −3.43 | −3.65 | −3.72 |
| EHOMO (eV) | −6.01 | −6.47 | −6.58 | −6.77 |
| ΔE (eV) | 2.87 | 3.03 | 2.93 | 3.06 |
| Ionization energy (eV) | 6.01 | 6.47 | 6.58 | 6.77 |
| Electron affinity (eV) | 3.13 | 3.43 | 3.65 | 3.72 |
| Mulliken electronegativity | 4.57 | 4.95 | 5.11 | 5.25 |
| Softness | 0.695 | 0.659 | 0.683 | 0.654 |
| Hardness | 1.437 | 1.517 | 1.464 | 1.529 |
| Chemical potential (eV/mol) | −4.57 | −4.95 | −5.11 | −5.25 |
| Electrophilicity index | 7.27 | 8.07 | 8.93 | 9.00 |