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., 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)Full text not available from this repository.
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.
|Uncontrolled Keywords:||enantiomeric excess, asymmetric catalysis|
|Subjects:||Q Science > QD Chemistry|
|Faculty / Department / Research Groups:||Faculty of Engineering & Science|
|Last Modified:||14 Oct 2016 09:11|
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