Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach
- 27 September 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Organic Chemistry
- Vol. 70 (22) , 9025-9027
- https://doi.org/10.1021/jo051496b
Abstract
[GRAPHIC] The enantiomeric excess of three different asymmetric catalyses has been predicted in excellent agreement with the experiments using a 3D-QSPR approach. In particular, GRid INdependent Descriptors generated from molecular interaction fields together with a simple partial least-squares method were found to be adequate to describe the enantioselectivity induced by these metal-ligand complexes.Keywords
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