Table 7 The calculated quantum chemical parameters for of the imine ligand (L), the co-ligand (bpy), and its mixed ligand complexes.
Molecular properties (unit) | L | bpy | [FeL(bpy)]Cl3·H2O | [CoL(bpy)]Cl2·3H2O | [CuL(bpy)]Cl2 |
|---|---|---|---|---|---|
Etotal (a.u.) | − 916 | − 489 | − 1525 | − 1549 | − 1597 |
EHOMO (eV) | − 8.190 | − 8.860 | − 2.721 | − 1.769 | − 1.769 |
ELUMO (eV) | − 5.387 | 2.320 | − 1.034 | − 1.442 | − 1.333 |
ΔE (ELUMO − EHOMO) (eV) | 2.803 | 11.08 | 1.687 | 0.327 | 0.436 |
Ionization potential IP (eV) | 8.190 | 8.860 | 2.721 | 1.769 | 1.769 |
Electron affinity EA (eV) | 5.387 | − 2.320 | 1.034 | 1.442 | 1.333 |
Absolute electronegativities χ (eV) | 6.788 | 3.270 | 1.878 | 1.605 | 1.551 |
Absolute hardness η (eV) | 1.401 | 5.590 | 0.844 | 0.163 | 0.218 |
Absolute softness σ (eV)−1 | 0.713 | 0.178 | 1.185 | 6.125 | 4.594 |
Chemical potentials µ (eV) | − 6.788 | − 3.270 | − 1.878 | − 1.605 | − 1.551 |
Global softness S (eV)−1 | 0.356 | 0.089 | 0.593 | 3.062 | 2.297 |
Global electrophilicity ω (eV) | 16.444 | 0.956 | 2.090 | 7.894 | 5.526 |
Additional electronic charge ΔNmax | 4.845 | 0.584 | 2.226 | 9.833 | 7.125 |
Dipole moment (Debye) | 2.460 | 3.547 | 7.063 | 1.549 | 1.038 |
