Table 3 FMOs and other global reactive parameters of the DFT optimised MPTP molecule.
Parameter | Values |
|---|---|
EHOMO (eV) | −5.9451 |
ELUMO (eV) | −2.1538 |
Energy gap (ΔE) (eV) | 3.7914 |
Ionization potential (IP) (eV) | 5.9451 |
Electron affinity (EA) (eV) | 2.1538 |
Electronegativity (χ) (eV) | 4.0495 |
Chemical potential (µ) (eV) | −4.0495 |
Global hardness (η) (eV) | 1.8957 |
Global softness(σ) (eV−1) | 0.5275 |
Global electrophilicity (ω) (eV) | 4.3251 |
