[ Étude théorique par la méthode quantique DFT B3LYP/6-311G (d, p) de la réaction de formation des esters glycidiques α-chlorés en série aliphatique ]
Volume 7, Issue 2, August 2014, Pages 602–616
Zouhair Lakbaibi1, Hassna Abou El Makarim2, Mohamed Tabyaoui3, and Abdeslam El Hajbi4
1 Département de Chimie, Faculté des Sciences, Université Chouaïb Doukkali, El Jadida, Morocco
2 Département de Chimie, Faculté des Sciences, Université Mohamed V, Rabat, Morocco
3 Département de Chimie, Faculté des Sciences, Université Mohamed V, Rabat, Morocco
4 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, 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.
In the present work we used the quantum DFT method (density functional theory) B3LYP/6-311G (d, p) to determine the following: geometric optimization of interatomic distances in the reactants isopropyl dichloroacetate and isobutyraldehyde, transition states of the products obtained during the reaction between these two reactants, energies corresponding to reactants and products, electron density at certain atoms of the reactants, electrophilic and nucleophilic nature of the reactants, Fukui indices, condensed local softness values, local electrophilicity and nucleophilicity indices, certain thermodynamic values of the reaction (enthalpy, entropy, free enthalpy), location of the transition states, electronic populations of atoms and reactivity indexes calculated using natural population analysis (NPA), MK and CHelpG electrostatic population, analysis of potential energy surface and nature of the reaction mechanism.
Author Keywords: condensed local softness, electronic atomic population, electrophilicity index, Fukui index, nucleophilicity index, reactivity index.
Volume 7, Issue 2, August 2014, Pages 602–616
Zouhair Lakbaibi1, Hassna Abou El Makarim2, Mohamed Tabyaoui3, and Abdeslam El Hajbi4
1 Département de Chimie, Faculté des Sciences, Université Chouaïb Doukkali, El Jadida, Morocco
2 Département de Chimie, Faculté des Sciences, Université Mohamed V, Rabat, Morocco
3 Département de Chimie, Faculté des Sciences, Université Mohamed V, Rabat, Morocco
4 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, 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
In the present work we used the quantum DFT method (density functional theory) B3LYP/6-311G (d, p) to determine the following: geometric optimization of interatomic distances in the reactants isopropyl dichloroacetate and isobutyraldehyde, transition states of the products obtained during the reaction between these two reactants, energies corresponding to reactants and products, electron density at certain atoms of the reactants, electrophilic and nucleophilic nature of the reactants, Fukui indices, condensed local softness values, local electrophilicity and nucleophilicity indices, certain thermodynamic values of the reaction (enthalpy, entropy, free enthalpy), location of the transition states, electronic populations of atoms and reactivity indexes calculated using natural population analysis (NPA), MK and CHelpG electrostatic population, analysis of potential energy surface and nature of the reaction mechanism.
Author Keywords: condensed local softness, electronic atomic population, electrophilicity index, Fukui index, nucleophilicity index, reactivity index.
Abstract: (french)
Dans ce présent travail nous avons utilisé la méthode quantique de la théorie de la fonctionnelle de densité (DFT) B3LYP/6-311G (d, p) pour déterminer l'optimisation des distances interatomiques des réactifs (dichloroacétate d'isopropyle et isobutyraldéhyde), des états de transition des produits obtenus au cours de la réaction entre ces deux réactifs, les énergies correspondantes aux réactifs et aux produits, la densité électronique de certains atomes des réactifs, le caractère électrophile et nucléophile des réactifs, les indices de Fukui, les mollesses locales condensées, les indices d'électrophilie et de nucléophilie locale, certaines grandeurs thermodynamiques (enthalpie, entropie, enthalpie libre), la localisation des états de transition, les populations électroniques atomiques et les indices de réactivité calculés par l'utilisation des analyses de population naturelle (NPA), électrostatique MK et CHelpG, l'analyse de surface d'énergie potentielle et la nature du mécanisme réactionnel.
Author Keywords: indice d'électrophilie, indice de Fukui, indice de nucléophilie, indice de réactivité, mollesse locale condensée, population électronique atomique.
How to Cite this Article
Zouhair Lakbaibi, Hassna Abou El Makarim, Mohamed Tabyaoui, and Abdeslam El Hajbi, “Theoretical study of the formation of α-chloroglycidic esters in aliphatic series using the quantum DFT method with B3LYP/6-311G (d, p),” International Journal of Innovation and Applied Studies, vol. 7, no. 2, pp. 602–616, August 2014.
