Heterocycle derived moieties, namely, N-(4-methoxyphenyl)-1-(1H-pyrrol-2-yl)methanimine
(MPM), 1-(furan-2-yl)-N-(4-methoxyphenyl)methanimine
(FMM), and N-(4-methoxyphenyl)-1-(thiophen-2-yl)methanimine
(MTM), were synthesized
followed by analysis of their structural aspects using FTIR and 1H NMR spectroscopic techniques. The corrosion retarding abilities
of the same were distinguished by gravimetric and certain electrochemical
measures for mild steel in 0.5 M H2SO4, and
MTM was obtained with maximum inhibition efficiency of 97.93% at 250
mg L–1 concentration; the thermodynamic and activation
parameters were recorded in this regard. The results were further
seen to be supported by various surface studies: SEM-EDS, XPS, AFM,
contact angle, and UV–visible spectroscopy. Potentiodynamic
polarization studies unveiled the mixed nature of heterocyclic inhibitors
with overriding anodic effect. Furthermore, the adsorption of inhibitors
over mild steel coupons demarcates the prevalence of physical and
chemical interactions in the environment. In addition, the computational
studies, global and local reactivity, molecular dynamics, and density
functional theory, were employed and the experimental results obtained
were found in correlation with the theoretical results.