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: https://orcid.org/0000-0003-2945-3292, Snowden, Martin J.
ORCID: https://orcid.org/0000-0002-1087-2692 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)
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 |
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Uncontrolled Keywords: | enantiomeric excess, asymmetric catalysis |
Subjects: | Q Science > QD Chemistry |
Faculty / School / Research Centre / Research Group: | Faculty of Engineering & Science |
Related URLs: | |
Last Modified: | 16 Apr 2020 13:26 |
URI: | http://gala.gre.ac.uk/id/eprint/4196 |
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