Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles

Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montréal, Québec H3A 2K6, Canada.
Angewandte Chemie International Edition (Impact Factor: 11.26). 03/2008; 47(14):2635-8. DOI: 10.1002/anie.200704774
Source: PubMed


Das Programm ACE 1.0 (ACE steht für „asymmetric catalyst evaluation“) sagt schnell und sicher das stereochemische Ergebnis asymmetrischer Reaktionen voraus. Die Genauigkeit von ACE wird anhand asymmetrischer Diels-Alder-Cycloadditionen und organokatalytischer Aldolreaktionen demonstriert (siehe Bild; R = iPr (2 a), Me (2 b), Ph (2 c)).

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