Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes
- 3 February 2014
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Science
- Vol. 5 (4), 1555-1560
- https://doi.org/10.1039/c3sc53293c
Abstract
Application of the Artificial Force Induced Reaction (AFIR) method to the prediction of cyclization/rearrangement pathways for carbocation precursors to sesquiterpenes is described. This method captures many of the features revealed in previous studies as well as new ones, including a pathway to a sesquiterpene not yet isolated in nature that we suspect will be isolated in time.Keywords
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