IJIAS-14-190-07.pdf - International Journal of Innovation and Applied Studies ISSN 2028-9324 Vol 7 No 2 Aug 2014 pp 795-801 \u00a9 2014 Innovative Space of

IJIAS-14-190-07.pdf - International Journal of Innovation...

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International Journal of Innovation and Applied Studies ISSN 2028-9324 Vol. 7 No. 2 Aug. 2014, pp. 795-801 © 2014 Innovative Space of Scientific Research Journals Corresponding Author: Abdellah ZEROUAL 795 Étude expérimentale et théorique des déplacements chimiques (RMN 13 C) de quelques produits cycliques par la méthode DFT [ Experimental and theoretical studie of the chemicals shifts ( 13 C NMR) of some cyclic products by the method DFT ] Abdellah ZEROUAL 1 , Ahemd BENHARREF 2 , and Abdeslam EL HAJBI 1 1 Laboratoire de Chimie Physique, Département de Chimie, Faculté des Sciences Université ChouaibDoukkali, BP 20, 24000 EL Jadida, Maroc 2 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, BP 2390, 40000 Marrakech, Maroc 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. A BSTRACT : 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: P 1 :[ (1S, 3R, 8R)-2,2- dichloro -3, 7, 7, 10-tetra- methyl-tricyclo [6, 4, 0, 0 1,3 ] 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 ( 13 C of the compound P2 :[ (1S, 3R, 8R) -2, 2- dichloro-3, 7, 7, 10 -tetramethyl- tricycle [6, 4, 0, 0 1,3 ] dodec-9-én-11- one )], This calculation was performed using the B3LYP functional, using the method GIAO at the level of the following bases: 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), this study shows that the closer to the experimental result of theoretical calculation values are those obtained by the base 6-31 (d). K EYWORDS : CSGT, IGAIM, GIAO, 6-31 (d) , B3LYP , β-himachalène, Quantum chemistry. R ESUME : Dans ce travail, nous avons déterminé les tenseurs d’écran ainsi que les déplacements chimiques de la résonance magnétique nucléaire du carbone (RMN 13 C) de produit organique: P 1 :[ (1S, 3R, 8R)-2,2- dichloro -3, 7, 7, 10-tétra- méthyl- tricyclo [6, 4, 0, 0 1,3 ] 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 (
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