Theoretical assessment of Inhibitive behaviour of some Benzohydrazide Derivatives on Mild Steel

Abstract

In the present work, a theoretical study of two benzohydrazide derivatives N’-benzylidene benzohydrazide(BBH) and N’-(3-phenylallylidene) benzohydrazide(PABH), has been performed using density functional theory (DFT) at the B3LYP/6-31G(d,P) basis set level in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. The quantum chemical properties/descriptors most relevant to their potential action as corrosion inhibitors have been calculated. They include EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), hardness (η), softness (S), the absolute electronegativity (χ), the fraction of electrons transferred (ΔN) and the electrophilicity index (ω) . The local reactivity has been analyzed through the condensed Fukui function and condensed softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The theoretical results were found to be consistent with the experimental data reported.