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Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes†
Miho Isegawa,Satoshi Maeda,Dean J. Tantillo,Keiji Morokuma
Chemical Science Pub Date : 02/03/2014 00:00:00 , DOI:10.1039/C3SC53293C
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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