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Four molecules that have been proven to act as corrosion inhibitors of mild steel in acidic media are studied. The inhibitive efficiency of these molecules is explained by means of electronic structure calculations of the protonated species that seem to represent better the actual situation of the experimental conditions. By assuming that the interaction between the inhibitor and the metallic surface occurs through donation and back-donation, it is shown, with a simple charge transfer model, that the interaction energy is favored when hardness increases, in agreement with the experimentally observed inhibition efficiencies. A local analysis with Hirshfeld condensed Fukui functions, and local Fukui functions, provides further support to the donation and back-donation mechanism.

Five imidazolium-type ionic liquids, containing both N1 unsaturated and N3 long alkyl saturated chains as cations and bromide as anion (IL1–IL5), were obtained by conventional and microwave synthesis. Compounds were tested in aqueous 1 M H2SO4 as corrosion inhibitors for carbon steel. Weight loss and polarization curves indicated that inhibition efficiency increased with concentration, which turns out to be dependent on alkyl chain size linked to N3 (IL4 > IL3 > IL1 > IL2 > IL5). The relatively high inhibitory properties (88–95%) displayed by IL4 within 25–40 °C were ascribed to a chemisorption process that involved the following: the adsorption of protonated imidazolium molecules on both the anodic and cathodic sites, the latter in competition with hydrogen ions to mitigate hydrogen evolution; and also the formation of π bond with iron by the CN group from imidazolium ring (this way inhibitor produced more than one center of adsorption action). Surface analysis indicated a considerable reduction of corrosion products after the addition of IL4.

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