DFT Study of the Mechanism, Regio- and Stereoselectivity of the Epoxidation Reaction of the Methyl 2-((2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydro Naphthalen-2-yl)acrylate by m-CPBA
Authors: M. El Idrissi, A. El Haib, Y. Hakmaoui, M. Zoubir, M. El Ghozlani, S. Mouatarif, N. Ourhriss, R. El Ajlaoui
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The mechanism and regioselectivity of the epoxidation reaction of the methyl 2-((2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)acrylate 1 by m-CPBA, have been theoretically studied at the DFT/ B3LYP/6-31(d) computational level. The possible 1/2/3 regioselective and sterioselective channels were explored and characterized, the energies analysis associated with the different reaction pathways indicates that this epoxidation reaction is highly regioselective, in good conformity with the experimental observations.