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Issue 22, 2016
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Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

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Abstract

Advances in theory and processing power have established computation as a valuable interpretative and predictive tool in the discovery of new asymmetric catalysts. This tutorial review outlines the theory and practice of modeling stereoselective reactions. Recent examples illustrate how an understanding of the fundamental principles and the application of state-of-the-art computational methods may be used to gain mechanistic insight into organic and organometallic reactions. We highlight the emerging potential of this computational tool-box in providing meaningful predictions for the rational design of asymmetric catalysts. We present an accessible account of the field to encourage future synergy between computation and experiment.

Graphical abstract: Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

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Supplementary files

Article information


Submitted
31 Jul 2016
First published
12 Sep 2016

Chem. Soc. Rev., 2016,45, 6093-6107
Article type
Tutorial Review
Author version available

Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

Q. Peng, F. Duarte and R. S. Paton, Chem. Soc. Rev., 2016, 45, 6093
DOI: 10.1039/C6CS00573J

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