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Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach

Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach

Sciabola, Simone, Alex, Alexander, Higginson, Paul D., Mitchell, John C. ORCID: 0000-0003-2945-3292, Snowden, Martin J. and Morao, Inaki (2005) Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach. The Journal of Organic Chemistry, 70 (22). pp. 9025-9027. ISSN 0022-3263 (Print), 1520-6904 (Online) (doi:10.1021/jo051496b)

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: enantiomeric excess, asymmetric catalysis
Subjects: Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Related URLs:
Last Modified: 14 Oct 2016 09:11
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/4196

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