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

Authors

  • Ali Barhoumi Molecular Modeling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, 24000, El Jadida, Morocco.
  • Ali BARHOUMI
  • M. El Alaoui Belghiti
  • M. El Idrissi
  • A. Zeroual

DOI:

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

Keywords:

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

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.

Author Biography

Ali BARHOUMI

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Published

03-07-2020

Issue

Vol. 6 No. 2 (2020)

Section

Articles