[ Etude expérimentale et modélisation théorique sur l'impact d'inhibition des composés organiques phosphorés modèles et macromoléculaire ]
Volume 7, Issue 2, August 2014, Pages 646–654
Y. EL RHAYAM1, R. ZIRAOUI2, and Ahmed El Harfi3
1 Laboratoire de Chimie Organique & Macromoléculaire, Département de Chimie, Faculté des Sciences, Université Ibn Tofail, B.P. 133, 14000 Kenitra, Maroc
2 Laboratoire de Chimie Organique & Macromoléculaire, Département de Chimie, Faculté des Sciences, Université Ibn Tofail, B.P. 133, 14000 Kenitra, Maroc
3 Laboratory of Polymers, Radiation and Environment (LPRE) - Team of Organic and Macromolecular Chemistry (TOMC), Department of Chemistry, University Ibn Tofail, Faculty of Sciences, Kenitra, Morocco
Original language: French
Copyright © 2014 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.
this work, we studied two types of compounds used in the protection of iron surface. The first type was performed on the organophosphate models, and the second based epoxy resins functional TGPO/HGAPPO. Thereafter we used the Quantitative Structure-Property Relationship Approach (QSPR) to connect The properties with descriptors to predict the polarization resistance to corrosion and inhibition of structures studied. To do this, we calculated the quantum chemical properties using the Gaussian 03 software hybrid B3LYP with 6-31 G (d) basis set with the aim of comparing the polarization resistance of two epoxy resins with those of phosphorus two organic phosphorus inhibitors. In addition, the electronic properties such as the highest occupied molecular orbital (HOMO), lowest unoccupied orbital (LUMO) energy and the molecular density were studied. We found as results of this study that the organophosphorus epoxy resin is very effective than the organic compounds studied.
Author Keywords: QSPR, Quantum chemistry, polarization resistance.
Volume 7, Issue 2, August 2014, Pages 646–654
Y. EL RHAYAM1, R. ZIRAOUI2, and Ahmed El Harfi3
1 Laboratoire de Chimie Organique & Macromoléculaire, Département de Chimie, Faculté des Sciences, Université Ibn Tofail, B.P. 133, 14000 Kenitra, Maroc
2 Laboratoire de Chimie Organique & Macromoléculaire, Département de Chimie, Faculté des Sciences, Université Ibn Tofail, B.P. 133, 14000 Kenitra, Maroc
3 Laboratory of Polymers, Radiation and Environment (LPRE) - Team of Organic and Macromolecular Chemistry (TOMC), Department of Chemistry, University Ibn Tofail, Faculty of Sciences, Kenitra, Morocco
Original language: French
Copyright © 2014 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
this work, we studied two types of compounds used in the protection of iron surface. The first type was performed on the organophosphate models, and the second based epoxy resins functional TGPO/HGAPPO. Thereafter we used the Quantitative Structure-Property Relationship Approach (QSPR) to connect The properties with descriptors to predict the polarization resistance to corrosion and inhibition of structures studied. To do this, we calculated the quantum chemical properties using the Gaussian 03 software hybrid B3LYP with 6-31 G (d) basis set with the aim of comparing the polarization resistance of two epoxy resins with those of phosphorus two organic phosphorus inhibitors. In addition, the electronic properties such as the highest occupied molecular orbital (HOMO), lowest unoccupied orbital (LUMO) energy and the molecular density were studied. We found as results of this study that the organophosphorus epoxy resin is very effective than the organic compounds studied.
Author Keywords: QSPR, Quantum chemistry, polarization resistance.
Abstract: (french)
Dans ce travail, nous avons étudié deux types de composés utilisés dans la protection de surface du fer. Le premier type a été réalisé sur les composés organophosphorés modèles, et le deuxième à base des résines époxy fonctionnelles TGPO/HGAPPO. Par la suite nous avons utilisé l'approche Quantitative Relation Propriété -Structure (QSPR) en vue de relier les propriétés avec les descripteurs pour but de prédire la résistance de polarisation et l'inhibition de corrosion des structures étudiée. Pour ce faire, nous avons calculés les propriétés chimie de quantum en utilisant le logiciel gaussien 03 hybride B3LYP avec le 6-31 G(d) ensemble de base dans l'objectif de comparer la résistance de polarisation de deux résines époxydes phosphorées avec celles de deux inhibiteurs organiques phosphorés. En outre, les propriétés électroniques telles que la plus haute orbitale moléculaire occupée (HOMO), plus bas, inoccupé orbital (LUMO) et l'énergie densité moléculaire ont été étudiées. Nous avons trouvé comme résultats de cette étude que la résine époxy organophosphorée s'avère très efficace que celle des composés organiques étudiés.
Author Keywords: QSPR, Chimie de quantum, Résistance de polarisation.
How to Cite this Article
Y. EL RHAYAM, R. ZIRAOUI, and Ahmed El Harfi, “Experimental study and theoretical modeling of the impact of inhibition of organic phosphorus compounds and macromolecular models,” International Journal of Innovation and Applied Studies, vol. 7, no. 2, pp. 646–654, August 2014.
