Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development and application of a rapid and accurate program based on organic principles

被引：38

作者：

Corbeil, Christopher R. ^{[1
]}

Thielges, Sabine ^{[1
]}

Schwartzentruber, Jeremy A. ^{[1
]}

Moitessier, Nicolas ^{[1
]}

机构：

[1] McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2008年 / 47卷 / 14期

关键词：

asymmetric synthesis; computer chemistry; prediction; transition states;

D O I：

10.1002/anie.200704774

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Graph Presented) 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. Applicationof ACE to asymmetric Diels-Alder cycloadditions and organocatalyzed aldol reactions demonstrates high accuracy (see picture; R = iPr (2a), Me (2b), Ph (2c)). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2635 / 2638

页数：4

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