Issue 4, 2014
From the journal:

Chemical Science

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

Miho Isegawa,a   Satoshi Maeda,b   Dean J. Tantillo*c  and  Keiji Morokuma*a  

* Corresponding authors

a Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
E-mail: morokuma@fukui.kyoto-u.ac.jp

b Department of Chemistry, Hokkaido University, Sapporo 060-0810, Japan

c Department of Chemistry, University of California–Davis, Davis, CA 95616, USA
E-mail: djtantillo@ucdavis.edu

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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Article information

DOI
https://doi.org/10.1039/C3SC53293C
Article type
Edge Article
Submitted
01 Dec 2013
Accepted
31 Jan 2014
First published
03 Feb 2014

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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