[ FIABILITE DES METHODES SEMI-EMPIRIQUES POUR LA DETERMINATION DES PARAMETRES GEOMETRIQUES DES COMPOSES ORGANIQUES β-HIMACHALENE HALOGENES ]
Volume 19, Issue 1, January 2017, Pages 9–23
Mohammed El Idrissi1, Abdellah Zeroual2, Ahmed Benharref3, and Abdeslam El Hajbi4
1 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
2 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
3 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, 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 © 2017 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.
Single-crystal X-ray diffraction analysis is the most direct and definitive technique for determining (or confirming) the geometric structure of chemical compound. In this paper, we describe the capacity of semi-empirical methods such as AM1, PM3, PM6 and NODCs for determining interatomic distances and bond angles for three compounds P1 ((1S, 3R,8R)-2,2-dichloro-3,7,7,10-tetramethyl-tricyclo [6,4,0,01,3] dodec-9-ene), P2 (1S,3R,8R,9S,11R)-2,2,10,10-tetrachloro-3,7,7,11 tetramethyltetracyclo [6,5,0,01.2,09.116 ] tridecane) and P3 (1S,3R,8R,9S,11R)-2,2,10,10-tetrabromo-3,7,7,11 tetramethyltetracyclo [6,5,0,01.2,09.116 ] tridecane) including experimental data interatomic distances and bond angles are available. The results obtained show a good agreement with experimental reference values, a few exceptions, for semi-empirical methods AM1 and PM6 appear more reliable than PM3 and NODC.
Author Keywords: Halogenated organic compounds, geometrical parameters, X-ray diffraction, semi-empirical methods.
Volume 19, Issue 1, January 2017, Pages 9–23
Mohammed El Idrissi1, Abdellah Zeroual2, Ahmed Benharref3, and Abdeslam El Hajbi4
1 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
2 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
3 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, 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 © 2017 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
Single-crystal X-ray diffraction analysis is the most direct and definitive technique for determining (or confirming) the geometric structure of chemical compound. In this paper, we describe the capacity of semi-empirical methods such as AM1, PM3, PM6 and NODCs for determining interatomic distances and bond angles for three compounds P1 ((1S, 3R,8R)-2,2-dichloro-3,7,7,10-tetramethyl-tricyclo [6,4,0,01,3] dodec-9-ene), P2 (1S,3R,8R,9S,11R)-2,2,10,10-tetrachloro-3,7,7,11 tetramethyltetracyclo [6,5,0,01.2,09.116 ] tridecane) and P3 (1S,3R,8R,9S,11R)-2,2,10,10-tetrabromo-3,7,7,11 tetramethyltetracyclo [6,5,0,01.2,09.116 ] tridecane) including experimental data interatomic distances and bond angles are available. The results obtained show a good agreement with experimental reference values, a few exceptions, for semi-empirical methods AM1 and PM6 appear more reliable than PM3 and NODC.
Author Keywords: Halogenated organic compounds, geometrical parameters, X-ray diffraction, semi-empirical methods.
Abstract: (french)
Les principales méthodes qui permettent de déterminer la géométrie d'un produit chimique sont les méthodes de la diffraction des rayons X et les méthodes spectroscopiques. Dans ce travail, nous avons testé capacité des méthodes semi-empiriques AM1, PM3, PM6 et CNDO à déterminer les distances interatomiques et les angles de liaisons des composés chimiques P1 ((1S, 3R,8R)-2,2-dichloro-3,7,7,10-tétraméthyl-tricyclo[6,4,0,01,3]dodec-9-éne), P2 (1S,3R,8R,9S,11R)-2,2,10,10-tétrachloro-3,7,7,11-tétramethyltetracyclo[6,5,0,01.2,09.116 ]tridecane) et P3 (1S,3R,8R,9S,11R)-2,2,10,10-tétrabromo-3,7,7,11 tétramethyltetracyclo[6,5,0,01.2,09.116 ]tridecane), dont les données expérimentales des distances interatomiques et les angles de liaisons sont disponibles. Les résultats obtenus par les méthodes semi-empiriques sont en bon accord avec les valeurs expérimentales. A quelques exception près, les méthodes AM1 et PM6 apparaissent plus fiables que les méthodes PM3 et CNDO.
Author Keywords: Composés organiques halogénés, Paramètres géométriques, Diffraction des Rayons X, les méthodes semi-empiriques.
How to Cite this Article
Mohammed El Idrissi, Abdellah Zeroual, Ahmed Benharref, and Abdeslam El Hajbi, “RELIABILITY OF SEMI-EMPIRICAL METHODS FOR THE DETERMINATION OF GEOMETRIC PARAMETERS OF ORGANIC COMPOUNDS β-HIMACHALENE HALGOGENATED,” International Journal of Innovation and Applied Studies, vol. 19, no. 1, pp. 9–23, January 2017.
