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 journalArticle

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 languageEnglish
Pages (from-to)1555-1560
Number of pages6
JournalChemical Science
Volume5
Issue number4
DOIs
Publication statusPublished - Apr 1 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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