Table 5 Energy (eV) of HOMO and LUMO, energy gap, hardness, and softness of compound 1 and compound 2
From: Crystallographic and DFT study of novel dimethoxybenzene derivatives
Name | HOMO (eV) | LUMO (eV) | Eg (eV)s | hardness (η) | softness (S) |
|---|---|---|---|---|---|
Compound 1 | − 5.9636 | − 1.9621 | 4.0015 | 2.0008 | 0.4998 |
Compound 2 | − 5.5665 | − 1.5769 | 3.9895 | 1.9948 | 0.5013 |