American Journal of Essential Oils and Natural Products
2023, Vol. 11 Issue 1, Part A
Dimerization of myrcene to form the camphorenes: A density functional theory investigation
AUTHOR(S): William N Setzer
ABSTRACT:Dimers of myrcene, p-camphorene and m-camphorene, are sometimes detected as minor components in essential oils of members of the Burseraceae and other myrcene-rich essential oils. The compounds likely arise from Diels-Alder dimerization of myrcene. In order to provide some insight into the dimerization of myrcene to form camphorenes, a computational investigation using density functional theory (DFT) was carried out at the B3LYP/6-31G* level of theory. The transition-state energy for the formation of m-camphorene is lower than the transition-state energy for p-camphorene. On the other hand, the energy of the final p-camphorene product is lower than the energy of m-camphorene.
Pages: 24-26 | 273 Views 80 Downloads
How to cite this article:
William N Setzer. Dimerization of myrcene to form the camphorenes: A density functional theory investigation. Am J Essent Oil Nat Prod 2023;11(1):24-26.
