Table 3.
Quantum chemical parameters of the studied compounds in gas phase.
| Parameter | HL | CH3L | NO2L |
|---|---|---|---|
| Total energy (ev) | −39237.20 | −40307.16 | −44801.94 |
| Dipole moment (Debye) | 5.962 | 6.327 | 4.565 |
| EHOMO (eV) | −5.754 | −5.725 | −5.991 |
| ELUMO (eV) | −2.112 | −2.090 | −2.808 |
| EGAP (eV) | 3.642 | 3.635 | 3.183 |
| Ionization potential (eV) | 5.754 | 5.725 | 5.991 |
| Electron affinity (eV) | 2.112 | 2.09 | 2.808 |
| Chemical potential (eV) | 3.933 | 3.908 | 4.399 |
| Chemical hardness (eV) | 1.821 | 1.818 | 1.592 |
| Softness (eV) | 0.549 | 0.550 | 0.628 |
| Energy fraction (unitless) | 2.724 | 2.739 | 2.133 |