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Issue 3, 2007
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Computational approaches to asymmetric synthesis

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Abstract

Theoretical chemistry has been successfully used as a powerful tool to obtain valuable insight into the mechanism and the origin of enantioselectivity in several asymmetric reactions of high interest. In this Perspective article, the application of QM, MM and QM/MM methods to the rationalization of electronic and steric effects upon enantioselectivity is briefly reviewed, considering some representative contributions of the last three decades.

Graphical abstract: Computational approaches to asymmetric synthesis

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Publication details

The article was received on 26 Oct 2006, accepted on 04 Jan 2007 and first published on 23 Jan 2007


Article type: Perspective
DOI: 10.1039/B615528F
Citation: New J. Chem., 2007,31, 333-343
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    Computational approaches to asymmetric synthesis

    D. Balcells and F. Maseras, New J. Chem., 2007, 31, 333
    DOI: 10.1039/B615528F

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