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N-heterocyclic carbene catalyzed asymmetric intermolecular stetter reaction: Origin of enantioselectivity and role of counterions
, R.B. Sunoj
Published in
2013
Volume: 15
   
Issue: 19
Pages: 5040 - 5043
Abstract
The mechanism and the role of KOtBu in an enantioselective NHC-catalyzed Stetter reaction between p-chlorobenzaldehyde and N-acylamido acrylate is established using DFT(M06-2X) methods. The Gibbs free energies are found to be significantly lower for transition states with explicit bound KOtBu as compared to the conventional pathways without the counterions. An intermolecular proton transfer from HOtBu to the prochiral carbon is identified as the stereocontrolling step. The computed enantioselectivities are in excellent agreement with the experimental results. © 2013 American Chemical Society.
About the journal
JournalOrganic Letters
ISSN15237060