Abstract
A theoretical study of some novel surfactants synthesized based on vegetable oils recently used as corrosion inhibitors for mild steel in CO2-saturated 1%NaCl solution was undertaken by considering Density Functional Theory (DFT). The calculations were carried out with 6-31G** basis set with effective core potential (ECP). The properties most relevant to their potential action as corrosion inhibitors have been calculated in the neutral and protonated form: E-HOMO, E-LUMO, energy gap (Delta E) and dipole moment (mu). The theoretical results are in agreement with the experimental data