Volume 8, Issue 2, September 2014, Pages 750–755
Abdellah Zeroual1, Redouan Hammal2, K. Ryachi3, A. Barhoumi4, Ahmed Benharref5, and Abdeslam El Hajbi6
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 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University, EL Jadida, Morocco
4 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University, EL Jadida, Morocco
5 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, Morocco
6 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
Original language: English
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 density functional theory (DFT) B3LYP/6-31G*(d) to study the stoichiometric reaction between the β-himachalene and dibromocarbene. We have shown that β-himachalene behaves as a nucleophile, while dibromocarbene behaves as an electrophile; that the chemical potential of dibromocarbene is superior to that of β-himachalene in absolute terms; and that β-himachalene reacts with an equivalent quantity of dibromocarbene to produce only one products P1: (1S,3R,8S) -2,2- dibromo -3,7,7,10
Author Keywords: [1+2] cycloaddition, B3LYP/6-31G*(d), charge transfer, chemospecificity, density functional theory (DFT), exothermic reaction, stereoselectivity, α-elimination.
Abdellah Zeroual1, Redouan Hammal2, K. Ryachi3, A. Barhoumi4, Ahmed Benharref5, and Abdeslam El Hajbi6
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 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University, EL Jadida, Morocco
4 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University, EL Jadida, Morocco
5 Laboratoire de Chimie Biomoléculaire, Substances Naturelles et Réactivité, URAC 16, Faculté des Sciences Semlalia, Université Cadi Ayyad, Marrakech, Morocco
6 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
Original language: English
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 density functional theory (DFT) B3LYP/6-31G*(d) to study the stoichiometric reaction between the β-himachalene and dibromocarbene. We have shown that β-himachalene behaves as a nucleophile, while dibromocarbene behaves as an electrophile; that the chemical potential of dibromocarbene is superior to that of β-himachalene in absolute terms; and that β-himachalene reacts with an equivalent quantity of dibromocarbene to produce only one products P1: (1S,3R,8S) -2,2- dibromo -3,7,7,10
Author Keywords: [1+2] cycloaddition, B3LYP/6-31G*(d), charge transfer, chemospecificity, density functional theory (DFT), exothermic reaction, stereoselectivity, α-elimination.
How to Cite this Article
Abdellah Zeroual, Redouan Hammal, K. Ryachi, A. Barhoumi, Ahmed Benharref, and Abdeslam El Hajbi, “Understanding the Regioselectivity and Reactivity of β-Himachalene Using Zeroual Function as a new Regioselectivity Descriptor,” International Journal of Innovation and Applied Studies, vol. 8, no. 2, pp. 750–755, September 2014.
