[ Étude expérimentale et théorique des déplacements chimiques (RMN 13C) de quelques produits cycliques par la méthode DFT ]
Volume 7, Issue 2, August 2014, Pages 795–801
Abdellah Zeroual1, Ahmed Benharref2, and Abdeslam El Hajbi3
1 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
2 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, 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 determined the tensors of screen as well as the chemicals shifts of the nuclear magnetic resonance of the carbon 13 (RMN 13C) of organic product: P1 :[(1S, 3R, 8R)-2,2- dichloro -3, 7, 7, 10-tetra- methyl-tricyclo [6, 4, 0, 01,3] dodec-9-ene], using methods: CSGT (Continuous Set of Gauge Transformations), IGAIM (a slight variation on the CSGT method) and GIAO (Gauge-Independent Atomic Orbital), using the method DFT by means of functional B3LYP / 6-311 (2d, p) for the geometrical optimization of this product. These methods are implanted in the software Gaussian09. The comparison of the theoretical results to the experimental results shows that the method GIAO is the most reliable. On the other hand we calculate the chemicals shifts of the carbon 13 (13C of the compound P2 :[(1S, 3R, 8R) -2, 2- dichloro-3, 7, 7, 10 -tetramethyl- tricycle [6, 4, 0, 01,3 ] dodec-9-
Author Keywords: CSGT, IGAIM, GIAO, 6-31 (d), B3LYP, β-himachal.
Volume 7, Issue 2, August 2014, Pages 795–801
Abdellah Zeroual1, Ahmed Benharref2, and Abdeslam El Hajbi3
1 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
2 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, 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 determined the tensors of screen as well as the chemicals shifts of the nuclear magnetic resonance of the carbon 13 (RMN 13C) of organic product: P1 :[(1S, 3R, 8R)-2,2- dichloro -3, 7, 7, 10-tetra- methyl-tricyclo [6, 4, 0, 01,3] dodec-9-ene], using methods: CSGT (Continuous Set of Gauge Transformations), IGAIM (a slight variation on the CSGT method) and GIAO (Gauge-Independent Atomic Orbital), using the method DFT by means of functional B3LYP / 6-311 (2d, p) for the geometrical optimization of this product. These methods are implanted in the software Gaussian09. The comparison of the theoretical results to the experimental results shows that the method GIAO is the most reliable. On the other hand we calculate the chemicals shifts of the carbon 13 (13C of the compound P2 :[(1S, 3R, 8R) -2, 2- dichloro-3, 7, 7, 10 -tetramethyl- tricycle [6, 4, 0, 01,3 ] dodec-9-
Author Keywords: CSGT, IGAIM, GIAO, 6-31 (d), B3LYP, β-himachal.
Abstract: (french)
Dans ce travail, nous avons déterminé les tenseurs d'écran ainsi que les déplacements chimiques de la résonance magnétique nucléaire du carbone (RMN 13C) de produit organique: P1 :[(1S, 3R, 8R)-2,2- dichloro -3, 7, 7, 10-tétra- méthyl-tricyclo [6, 4, 0, 01,3] dodec-9-éne], à l'aide des méthodes: CSGT (Continuous Set of Gauge Transformations), IGAIM (a slight variation on the CSGT method) et GIAO (Gauge-Independent Atomic Orbital) en utilisant la méthode DFT au moyen de la fonctionnelles B3LYP/ 6-311 (2d, p) pour l'optimisation géométrique de ce produit. Ces méthodes sont implantées dans le logiciel Gaussian09. La comparaison des résultats théoriques aux résultats expérimentaux montre que la méthode GIAO est la plus fiable. D'autre part nous calculons les déplacements chimiques du carbone 13 (13C) du composé P2 :[(1S, 3R, 8R) -2, 2- dichloro-3, 7, 7, 10 -tétraméthyl- tricycle [6, 4, 0, 01,3 ] dodec-9-én-11- one)], ce calcul à été réalisé au moyen de la fonctionnelles B3LYP, en utilisant la méthode GIAO au niveau des bases suivantes: 6-311, 6-311 (d, p), 6-311 (2d, p), 6-31, 6-31 (d), 6-31 (d, p), 6-31 (2d, 2p), 6-31 (3d, 3p), 6-31 (df, pd), cette étude montre que les valeurs de calcul théorique les plus proches au résultat expérimental sont celles obtenues par la base 6-31(d).
Author Keywords: CSGT, IGAIM, GIAO, 6-31 (d), B3LYP, β-himachalène, Chimie Quantique.
How to Cite this Article
Abdellah Zeroual, Ahmed Benharref, and Abdeslam El Hajbi, “Experimental and theoretical studie of the chemicals shifts (13C NMR) of some cyclic products by the method DFT,” International Journal of Innovation and Applied Studies, vol. 7, no. 2, pp. 795–801, August 2014.
