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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