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

Authors

1 Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), P.O. Box 45195- 1159, Zanjan, Iran

2 Department of Chemistry, Sharif University of Technology, P.O. Box 11365-9516, Tehran, Iran

Abstract

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.

Keywords


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