Unravelling the mechanism, chemo- and stereospecifity in the epoxidation reaction of valencene
DOI:
https://doi.org/10.48422/IMIST.PRSM/ajees-v6i2.20908Keywords:
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.