Matrix analysis of corrosion inhibition phenomena: Theoretical technique for inhibitor prediction and pre-selection

Matrix Analysis of Corrosion Inhibition Phenomena (MACIP), in which an inhibitor is considered as a point in a multi-dimensional virtual efficiency space, was performed on some pyridine derivatives. The needed molecular parameters such as HOMO and LUMO energy levels, charge densities on hetero atom, dipole moment, heat of formation, and total energy values were obtained by means of semi-empirical quantum chemical methods; such as the AM1, MNDO, MINDO/3, and PM3. The obtained results for 3,5- dimethyl pyridine and 2,4- dimethyl pyridine reveal out the fact that the last molecule is a better corrosion inhibitor as indicated in literature.