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

Abstract

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