Computational approaches to asymmetric synthesis

David Balcells; Feliu Maseras

doi:10.1039/B615528F

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New Journal of Chemistry

Issue 3, 2007

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Computational approaches to asymmetric synthesis

David Balcells and Feliu Maseras

New J. Chem., 2007, 31, 333-343

DOI: 10.1039/B615528F
Received 26 Oct 2006, Accepted 04 Jan 2007
First published on the web 23 Jan 2007

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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.

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Computational approaches to asymmetric synthesis

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