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Theoretical investigation of the mechanism, stereoselectivity and regioselectivity of the epoxidation reaction of γ-himachalene: MEDT screening.

Abdellah Zeroual

In this paper we employed the MEDT method to examinethe mechanism, stereoselectivity and regioselectivity of the epoxidation reaction of γ-himachaleneyielding a γ-epoxyhimachalene P-1,which participates in two competitive reaction channels, from the energies, IRC and density maps of the transition state we can concluded that in oxidation reaction, the m-CPBA will participated as strong electrophile via a one-step mechanism. The regioselectivity experimentally obtained was verified by the nucleophilic Parr functions. Side selectivity, namely α and β of the double bond C7=C8 was predicted using transition state theory. This stereoselectivity is kinetically controlled in good conformity with experimental outcomes.