Issue 22, 2016

Computing organic stereoselectivity – from concepts to quantitative calculations and predictions

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

Supplementary files

Article information

Article type
Tutorial Review
Submitted
31 iyl 2016
First published
12 sen 2016

Chem. Soc. Rev., 2016,45, 6093-6107

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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