DFT APPROACH ON CORROSION INHIBITION PERFORMANCE OF THIOSEMICARBAZONE DERIVATIVES ON METALLIC IRON

Abstract

Corrosion inhibition performance of three following thiosemicarbazone derivatives such as p-methylacetophenone thiosemicarbazone (TSC-1), p-methoxyacetophenone thiosemicarbazone (TSC-2) and p-aminoacetophenone thiosemicarbazone (TSC-3), on iron was evaluated by density functional theory (DFT) at the B3LYP/6-31G(d,p) level. The structural parameters that are most relevant to inhibition efficiencies, such as EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), hardness (η), softness (), the absolute electronegativity (χ), the electrophilicity index (), fraction of electrons transferred (ΔN) from thiosemicarbazone derivatives to iron and the back donation (ΔEBack-donation) have been calculated. The local reactivity has been analyzed through the condensed Fukui function indices using condensed electron density on atoms.