Volume 22, Issue 2, January 2018, Pages 123–134
Z. Faska1, M. Znini2, and L. Majidi3
1 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Maroc
2 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Morocco
3 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Maroc
Original language: French
Copyright © 2018 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The corrosion-inhibition efficiency of Pulegone and Pulegone oxide, and the corresponding protonated molecules have been studied computationally using density functional theory. The iron-inhibitor-iron complexes were constructed by interaction the heteroatom to the iron surface modeled by one iron atom. Relations between molecular properties and corrosion-inhibition efficiency were determined by using linear regression and quantitative structure–activity relationship (QSAR). The QSAR analysis yielded significant correlations between the corrosion-inhibition activity of the studied molecules with molecular properties such as the highest occupied molecular orbital, the lowest unoccupied molecular orbital, dipole moments, and the total atomic charges. Fukui indexes were also calculated for assessing correlation between them and experimental corrosion-inhibition efficiencies. The efficiency order of two inhibitors is found to be Pulegone >Pulegone oxide which accords with experimental results.
Author Keywords: Pulegone, Pulegone Oxide, corrosion-inhibition efficiency, DFT, linear regression.
Z. Faska1, M. Znini2, and L. Majidi3
1 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Maroc
2 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Morocco
3 Laboratoire des Substances Naturelles & Synthèse et Dynamique Moléculaire, Faculté des Sciences et Techniques, Université Moulay Ismail, Errachidia, Maroc
Original language: French
Copyright © 2018 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
The corrosion-inhibition efficiency of Pulegone and Pulegone oxide, and the corresponding protonated molecules have been studied computationally using density functional theory. The iron-inhibitor-iron complexes were constructed by interaction the heteroatom to the iron surface modeled by one iron atom. Relations between molecular properties and corrosion-inhibition efficiency were determined by using linear regression and quantitative structure–activity relationship (QSAR). The QSAR analysis yielded significant correlations between the corrosion-inhibition activity of the studied molecules with molecular properties such as the highest occupied molecular orbital, the lowest unoccupied molecular orbital, dipole moments, and the total atomic charges. Fukui indexes were also calculated for assessing correlation between them and experimental corrosion-inhibition efficiencies. The efficiency order of two inhibitors is found to be Pulegone >Pulegone oxide which accords with experimental results.
Author Keywords: Pulegone, Pulegone Oxide, corrosion-inhibition efficiency, DFT, linear regression.
Abstract: (french)
L'efficacité inhibitrice de la corrosion de Pulégone et de l'epoxypulégone et ses molécules protonées correspondantes ont été étudiées de façon computationnelle à l'aide de la théorie de la fonctionnelle de la densité (DFT). Les complexes inhibiteurs-fer ont été construits en fixant l'hétéroatome d’inhibiteur à la surface du fer, modélisée. Les relations entre les propriétés moléculaires et l'efficacité inhibitrice de la corrosion ont été déterminées en utilisant une régression linéaire et une relation structure-activité quantitative (QSAR). L'analyse QSAR a donné des corrélations significatives entre l'activité d'inhibition de la corrosion des molécules étudiées avec des propriétés moléculaires telles que l'orbital moléculaire occupé le plus élevé(HOMO), l'orbital moléculaire inoccupé le plus bas(LUMO), les moments dipolaires et les charges atomiques totales. Les indices de Fukui ont également été calculés pour évaluer la corrélation entre eux et des résultats expérimentaux d'inhibition de la corrosion. L'ordre d'efficacité inhibitrice de deux inhibiteurs utilisés se trouve Pulegone > Epoxypulegone, qui conforme bien aux résultats expérimentaux.
Author Keywords: Pulégone, Epoxypulégone, corrosion-inhibition, DFT, Efficacité.
How to Cite this Article
Z. Faska, M. Znini, and L. Majidi, “Etudes théorique du comportement de la pulegone et de l’epoxypulegone en phase gazeuse vis-à-vis de la corrosion de l’acier en milieu acide,” International Journal of Innovation and Applied Studies, vol. 22, no. 2, pp. 123–134, January 2018.
