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Issue 4, 2014
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Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

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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

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Publication details

The article was received on 01 Dec 2013, accepted on 31 Jan 2014 and first published on 03 Feb 2014


Article type: Edge Article
DOI: 10.1039/C3SC53293C
Chem. Sci., 2014,5, 1555-1560

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    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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