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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