We thank the Canadian Foundation for Innovation for financial support through the New Opportunities Fund program, NSERC, ViroChem Pharma, FQRNT, and CIHR for financial support and RQCHP for generous allocation of computer resources.
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Communication
Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles†
Article first published online: 25 FEB 2008
DOI: 10.1002/anie.200704774
Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Corbeil, Christopher R., Thielges, S., Schwartzentruber, Jeremy A. and Moitessier, N. (2008), Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles. Angew. Chem. Int. Ed., 47: 2635–2638. doi: 10.1002/anie.200704774
- †
Publication History
- Issue published online: 18 MAR 2008
- Article first published online: 25 FEB 2008
- Manuscript Revised: 27 NOV 2007
- Manuscript Received: 15 OCT 2007
Funded by
- Canadian Foundation for Innovation
- NSERC
- ViroChem Pharma
- FQRNT
- CIHR
Keywords:
- asymmetric synthesis;
- computer chemistry;
- prediction;
- transition states
Finding an ACE in the deck: The newly developed program ACE 1.0 (ACE= asymmetric catalyst evaluation) rapidly and accurately predicts the stereochemical outcome of asymmetric reactions. Application of ACE to asymmetric Diels–Alder cycloadditions and organocatalyzed aldol reactions demonstrates high accuracy (see picture; R=iPr (2 a), Me (2 b), Ph (2 c)).