[ Détermination théorique des distances interatomiques, des fréquences de vibration, des constantes de force et des enthalpies de formation de l'intercalation de l'anion carbonate dans l'hydroxyde double lamellaire [Zn-Al-CO3] par les méthodes semi-empiriques AM1, PM3 et par la méthode DFT B3LYP/6-311G ]
Volume 6, Issue 3, July 2014, Pages 541–548
![Theoretical determination of interatomic distances, vibration frequencies, force constants and enthalpies of formation of the intercalation of the carbonate anion between layers of the layered double hydroxide [Zn-Al-CO3] using the semi-empirical methods AM1,PM3, and the DFT B3LYP/6-311G method](./docs/fulltext.png "Theoretical determination of interatomic distances, vibration frequencies, force constants and enthalpies of formation of the intercalation of the carbonate anion between layers of the layered double hydroxide [Zn-Al-CO3] using the semi-empirical methods AM1,PM3, and the DFT B3LYP/6-311G method")
Ibtissam Bouimadaghene1, Habib El Alaoui El Abdallaoui2, and Abdeslam El Hajbi3
1 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
2 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
3 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 this work we used the AM1 and PM3 semi-empirical methods, together with density functional theory (DFT) B3LYP 6-311G, to determine the structure and position of the carbonate anion intercalated between layers of the zinc and aluminum layered double hydroxide [Al-Zn-Co3] at ambient temperature. We calculated interlayer distances, vibration frequencies, force constants and enthalpies of formation. We showed that at ambient temperature the CO32- anion is intercalated in the interlayer space by the formation of hydrogen bonds with water molecules. The results obtained using these three methods are compared to those obtained experimentally and those obtained using the Hartree-Fock STO-3G method.
Author Keywords: bond order, Hartree-Fock, hydrogen bond, interlayer distance, interlayer space, strong bond.
Volume 6, Issue 3, July 2014, Pages 541–548
Ibtissam Bouimadaghene1, Habib El Alaoui El Abdallaoui2, and Abdeslam El Hajbi3
1 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
2 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
3 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 this work we used the AM1 and PM3 semi-empirical methods, together with density functional theory (DFT) B3LYP 6-311G, to determine the structure and position of the carbonate anion intercalated between layers of the zinc and aluminum layered double hydroxide [Al-Zn-Co3] at ambient temperature. We calculated interlayer distances, vibration frequencies, force constants and enthalpies of formation. We showed that at ambient temperature the CO32- anion is intercalated in the interlayer space by the formation of hydrogen bonds with water molecules. The results obtained using these three methods are compared to those obtained experimentally and those obtained using the Hartree-Fock STO-3G method.
Author Keywords: bond order, Hartree-Fock, hydrogen bond, interlayer distance, interlayer space, strong bond.
Abstract: (french)
Dans ce travail, nous avons utilisé les méthodes semi-empiriques AM1 et PM3, ainsi que la méthode de densité fonctionnelle DFT B3LYP 6-311G, pour déterminer la structure et la disposition de l'anion carbonate intercalé entre les feuillets de l'hydroxyde double lamellaire de zinc et d'aluminium [Al-Zn-CO3] à température ambiante. Nous avons calculé les distances interfoliaires, les fréquences de vibration, les constantes de force et les enthalpies de formation. Nous avons montré qu'à température ambiante l'anion CO32- est intercalé dans l'espace interlamellaire par la formation des liaisons hydrogène avec des molécules d'eau. Les résultats obtenus par ces trois méthodes sont comparés à ceux obtenus expérimentalement et à ceux déterminés par la méthode de Hartree-Fock STO-3G.
Author Keywords: distance interfoliaire, espace interlamellaire, Hartree-Fock, liaison forte, liaison hydrogène, ordre de liaison.
How to Cite this Article
Ibtissam Bouimadaghene, Habib El Alaoui El Abdallaoui, and Abdeslam El Hajbi, “Theoretical determination of interatomic distances, vibration frequencies, force constants and enthalpies of formation of the intercalation of the carbonate anion between layers of the layered double hydroxide [Zn-Al-CO3] using the semi-empirical methods AM1,PM3, and the DFT B3LYP/6-311G method,” International Journal of Innovation and Applied Studies, vol. 6, no. 3, pp. 541–548, July 2014.
