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computational study of the mechanism and reactivity of β-himachalene in presence of carbenes using dft
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نویسنده
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el hamidi sanaa ,adil jaafar ,ahmed benharref ,mohamed abdennouri ,abdelhak ould aitouna ,jaouad badry ,redouan hammal ,ahmed chekroun
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منبع
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iranian journal of chemistry and chemical engineering - 2022 - دوره : 41 - شماره : 2 - صفحه:410 -416
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چکیده
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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.
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کلیدواژه
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β-himachalene; cedrus atlantica; cycloaddition reactions reactivity descriptors; density functional theory
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آدرس
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sultan moulay slimane university of beni mellal, research group in environmental sciences and applied materials (sema), morocco, hassan 1st university, faculty of sciences and techniques, laboratory of engineering, industrial management and innovation, morocco, cadi ayyad university, faculty of sciences semlalia, laboratory of biomolecular chemistry, natural substances and reactivity, morocco, sultan moulay slimane university of beni mellal, research group in environmental sciences and applied materials (sema), morocco, cadi ayyad university, faculty of sciences semlalia, laboratory of biomolecular chemistry, natural substances and reactivity, morocco, sultan moulay slimane university of beni mellal, research group in environmental sciences and applied materials (sema), morocco, cadi ayyad university, faculty of sciences semlalia, laboratory of biomolecular chemistry, natural substances and reactivity, morocco, cadi ayyad university, faculty of sciences semlalia, laboratory of biomolecular chemistry, natural substances and reactivity, morocco
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پست الکترونیکی
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chekroun@uca.ac.ma
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Authors
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