A theoretical study of the behaviour of 2-Thiomethylbenzimidazole (TMBI) against copper corrosion in 1M HNO3 has been performed. This molecule was recently used as corrosion inhibitor. It was found that when the molecule adsorbed on the copper surface, the molecular structure influences the interaction mechanism and by extension the inhibition efficiency. DFT calculations have been used to optimize the geometry of TMBI and to determine the quantum chemical descriptors parameters relevant to its potential action as corrosion inhibitor. Furthermore, equations linking corrosion efficiency and some sets of molecular structure parameters were proposed using the non linear model of Lukovits. The theoretical results were found to be consistent with the experimental data reported.
