Journal of Computational Chemistry & Molecular Modeling

ISSN: 2473-6260

Impact Factor: 0.562


Computational study of the mechanism and reactivity of -himachalene in presence of carbenes using DFT


Jaouad Badry, Sana El Hamidi, Ouled Aitouna Abdelhak, Mohamed Abdennouri, Ahmed Benharref, Ahmed Chekroun


The bicyclic sesquiterpene β-himachalene is the main constituent of the essential oil of the Atlas cedar (Cedrus atlantica). The reactivity of this compound and its derivatives has been studied extensively by our team in order to prepare new products having biological proprieties. The title compound, C17H26Br2 was synthesized from the β-himachalene with(_.^.)〖CH〗_2 cycloaddition (CA) reaction, in diethyl ether and(_.^.)〖CBr〗_2 , in dichloromethane (DCM), respectively. 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. Analysis of the conceptual DFT indices accounts for the polar character of this reaction.

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