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

Miho Isegawa; Satoshi Maeda; Dean J. Tantillo; Keiji Morokuma

doi:10.1039/c3sc53293c

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

Miho Isegawa, Satoshi Maeda, Dean J. Tantillo, Keiji Morokuma

Research output: Contribution to journal › Article

19 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1555-1560
Number of pages	6
Journal	Chemical Science
Volume	5
Issue number	4
DOIs	https://doi.org/10.1039/c3sc53293c
Publication status	Published - Apr 1 2014
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chemistry(all)

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10.1039/c3sc53293c

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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.",

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