Matrix analysis of corrosion inhibition phenomena: Theoretical technique for inhibitor prediction and pre-selection
الموضوعات : Journal of the Iranian Chemical ResearchMohsen Lashgari 1 , Mohammad-Reza Arshadi 2 , Gholam-Abbas Parsafar 3
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
3 - Department of Chemistry, Sharif University of Technology, P.O. Box 11365-9516, Tehran, Iran
الکلمات المفتاحية: Pyridine corrosion inhibitors, Isolated inhibitor model, Matrix analysis, Virtual efficiency space, Semi-empirical methods,
ملخص المقالة :
Matrix Analysis of Corrosion Inhibition Phenomena (MACIP), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. The needed molecular parameters such as HOMO and LUMO energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues 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- dimethylpyridine reveal out the fact that the last molecule is a better corrosion inhibitor as indicated inliterature.
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