Table 3 Calculated HOMO and LUMO energies, energy gaps, ionization potentials, and electron affinities (eV) for BZ4, BZ4a and BZ4b obtained with rB3LYP/6-31G(d,p)
From: Experimental and theoretical studies of Schiff bases as corrosion inhibitors
Molecule | EHOMO | ELUMO | Energy gap (ELUMO − EHOMO) | Ionization potential (I) | Electron affinity (A) |
|---|---|---|---|---|---|
BZ4 | − 8.787 | − 2.855 | 5.932 | 8.787 | 2.855 |
BZ4a | − 8.843 | − 2.855 | 5.988 | 8.843 | 2.855 |
BZ4b | − 8.646 | − 2.919 | 5.725 | 8.646 | 2.919 |