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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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Publication details

The article was received on 31 Jul 2016 and first published on 12 Sep 2016


Article type: Tutorial Review
DOI: 10.1039/C6CS00573J
Citation: Chem. Soc. Rev., 2016,45, 6093-6107
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    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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