Issue 4, 2014

Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

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.

Graphical abstract: Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

Supplementary files

Article information

Article type
Edge Article
Submitted
01 Dec 2013
Accepted
31 Jan 2014
First published
03 Feb 2014

Chem. Sci., 2014,5, 1555-1560

Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

M. Isegawa, S. Maeda, D. J. Tantillo and K. Morokuma, Chem. Sci., 2014, 5, 1555 DOI: 10.1039/C3SC53293C

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