Computational simulations of the molecular structure and corrosion properties of amidoethyl, aminoethyl and hydroxyethyl imidazolines inhibitors

To proof the corrosion efficiency of hydroxyethyl, aminoethyl and amidoethyl imidazolines, they were evaluated by linear polarization resistance and polarization curves in deacrated 3% NaCl + Diesel + inhibitors saturated with CO2 at 50 degrees C. The most efficient inhibit or was the amido ethyl imidazoline, with an efficiency of 97.88% whereas the least efficient was the hydroxyethyl imidazoline, with an efficiency of 88.8%. A theoretical study of the corrosion inhibition efficiency of these imidazoline derivatives, was carried out using density functional theory (DFT). The computational calculations were used to obtain information about their molecular structure and those properties related with the inhibition efficiency of these inhibitors. The obtained correlations and theoretical conclusions agree well with the experimental results. (c) 2006 Elsevier Ltd. All rights reserved.