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

Corbeil Christopher R. | Zendy; Thielges Sabine | Zendy; Schwartzentruber Jeremy A. | Zendy; Moitessier Nicolas | Zendy

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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 )).

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