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Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles
Author(s) -
Corbeil Christopher R.,
Thielges Sabine,
Schwartzentruber Jeremy A.,
Moitessier Nicolas
Publication year - 2008
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200704774
Subject(s) - outcome (game theory) , enantioselective synthesis , aldol reaction , content (measure theory) , chemistry , computer science , information asymmetry , computational chemistry , catalysis , organic chemistry , mathematics , mathematical economics , economics , mathematical analysis , microeconomics
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= i Pr ( 2 a ), Me ( 2 b ), Ph ( 2 c )).