Table 4 HOMO-LUMO energies, reactivity properties and corresponding estimated values for Nylon 6-molecule.
Molecular orbital energies and Quantum chemical properties (eV) | Estimated Values |
|---|---|
E LUMO | -0.52 |
E HOMO | -7.13 |
ΔE = ELUMO-EHOMO | 6.60 |
Global electrophilicity Index (ω) | 2.22 |
Electronic chemical potential (µ) | -3.83 |
Chemical Softness (S) | 0.30 |
Global Hardness (η) | 3.31 |
Ionization Energy (I) | 7.13 |
Electron affinity (A) | 0.52 |
