Abstract
In this work we used DFT B3LYP/6-31G (d) to study the mechanism, the regio- and stereoselectivity of the [1+2] cycloaddition reaction between β-himachalene and dihalogenocarbene. Analysis of the reactivity indices and calculation of the activation energies of the transition states showed that this reaction is stereoselectives, the treatment of β-himachalene with one equivalent of dibromocarbene leads via an exothermic reaction to the formation of a single product P 1 resulting from the attack of the most substituted double bond C 6 =C 7 of β-himachalene. Treatment of product P 1 with one equivalent of dichlorocarbene leads, again via an exothermic reaction, to formation of the two products P 3 and P 4 , but dibromocarbene does not react with the product P 1 due to the high activation energy of this reaction.
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