Unravelling the mechanism, chemo- and stereospecifity in the epoxidation reaction of valencene

Ali Barhoumi, Ali BARHOUMI, M. El Alaoui Belghiti, M. El Idrissi, A. Zeroual

Abstract


The epoxidation of valencene by m-CPBA has been investigated within the DFT at the B3LYP/6-311(d,p) computational level. The chemo- and stereoisomeric reaction paths involving the two C=C double bonds of valencene have been analyzed. DFT computations account for the high chemospecifity involving the endo-double bond and the high stereospecifity, in total agreement with the experimental outcome. An ELF examination of epoxidation shows that the establishment of the two new single C-O bonds is a little asynchronous.


Keywords


B3LYP/6-311(d,p); valencene; DFT; Epoxidation; m-CPBA.

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DOI: https://doi.org/10.48422/IMIST.PRSM/ajees-v6i2.20908

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ISSN: 2509-2065

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