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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۱، شماره ۲، صفحات ۴۱۰-۴۱۶
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عنوان انگلیسی Computational Study of the Mechanism and Reactivity of -Himachalene in Presence of Carbenes Using DFT
چکیده انگلیسی مقاله The reactivity of the bicyclic sesquiterpene β-himachalene which is considered one of the main constituents of the essential oil of the Atlas cedar (Cedrus atlantica) and its derivatives have been studied extensively, in order to prepare new biological products. The title compound, C17H26Br2 was synthesized from the β-himachalene with :CBr2, in dichloromethane (DCM) and with :CH2 cycloaddition reaction, in diethyl ether. Density functional theory (DFT) calculations at the B3LYP/6-311+G(d,p) computational level account for the total chemo- and regioselectivity, in complete agreement with the experimental outcomes.
کلیدواژه‌های انگلیسی مقاله β-himachalene,Cedrus atlantica,Cycloaddition reactions Reactivity descriptors,density functional theory
نویسندگان مقاله Redouan Hammal |
Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, MOROCCO

Ould Aitouna Abdelhak |
Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, MOROCCO

Ahmed Benharref |
Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, MOROCCO

Ahmed Chekroun |
Laboratory of Biomolecular Chemistry, Natural Substances and Reactivity, Faculty of Sciences Semlalia, Cadi Ayyad University, P.O. Box 2390, Marrakech, MOROCCO

Adil Jaafar |
Higher School of Education and Training, Berrechid, Hassan First University, Settat, MOROCCO

Jaouad Badry |
Sultan Moulay Slimane University of Beni Mellal, Research Group in Environmental Sciences and Applied Materials (SEMA), FP Khouribga, B.P.145, 25000 Khouribga, MOROCCO

Sanaa El Hamidi |
Sultan Moulay Slimane University of Beni Mellal, Research Group in Environmental Sciences and Applied Materials (SEMA), FP Khouribga, B.P.145, 25000 Khouribga, MOROCCO

Mohamed Abdennouri |
Sultan Moulay Slimane University of Beni Mellal, Research Group in Environmental Sciences and Applied Materials (SEMA), FP Khouribga, B.P.145, 25000 Khouribga, MOROCCO

نشانی اینترنتی https://ijcce.ac.ir/article_46585_7e3e79cb56e3352777a9f4e588b30f20.pdf
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