Table 1 Calculated HOMO and LUMO energies, energy gaps, ionization potentials, and electron affinities (eV) for BZ3, BZ3a and BZ3b 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) |
|---|---|---|---|---|---|
BZ3 | − 8.787 | − 2.861 | 5.926 | 8.787 | 2.861 |
BZ3a | − 8.792 | − 2.882 | 5.910 | 8.792 | 2.882 |
BZ3b | − 8.757 | − 2.903 | 5.854 | 8.757 | 2.903 |