Table 5 The calculated FMOs and GCRDs of the EABH, EABH-Fe2+ and EABH-Pb2+ at B3LYP/LanL2DZ level of theory.
Global Parameters | Symbol and formula | EABH | EABH-Fe2+ | EABH-Pb2+ |
|---|---|---|---|---|
EHOMO | EH (eV) | -5.812 | -3.990 | -4.783 |
ELUMO | EL (eV) | -1.536 | -1.986 | -1.742 |
ΔELUMO – HOMO | Eg=EL−H (eV) | 4.275 | 2.004 | 3.040 |
Ionization potential (I ) | I = -EHOMO (eV) | 5.812 | 3.990 | 4.783 |
Electron affinity (A) | A = -ELUMO (eV) | 1.536 | 1.986 | 1.742 |
Hardness (η) | η = (ELUMO - EHOMO)/2 (eV) | 2.137 | 1.002 | 1.520 |
Softness (S) | S = 1/2η (eV)−1 | 0.233 | 0.498 | 0.328 |
Chemical potential (µ) | µ = (ELUMO+EHOMO)/2 (eV) | -3.674 | -2.988 | -3.263 |
Electronegativity (χ) | χ = - µ (eV) | 3.674 | 2.988 | 3.263 |
Electrophilicity (ψ) | ψ = µ2/2η (eV) | 3.157 | 4.455 | 3.502 |
