Computational Study of the Mechanism and Reactivity of -Himachalene in Presence of Carbenes Using DFT

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, C۱۷H۲۶Br۲ was synthesized from the β-himachalene with :CBr۲, in dichloromethane (DCM) and with :CH۲ cycloaddition reaction, in diethyl ether. Density functional theory (DFT) calculations at the B۳LYP/۶-۳۱۱+G(d,p) computational level account for the total chemo- and regioselectivity, in complete agreement with the experimental outcomes.

کلیدواژه ها:

β-himachalene ، Cedrus atlantica ، Cycloaddition reactions Reactivity descriptors ، density functional theory