Theoretical prediction of the enantiomeric excess in asymmetric catalysis. An alignment-independent molecular interaction field based approach.
[reaction: see text] 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.
Sciabola
Simone
S
Pfizer Ltd., Global Research and Development, Sandwich Laboratories, Kent, UK.
Alex
Alexander
A
Higginson
Paul D
PD
Mitchell
John C
JC
Snowden
Martin J
MJ
Morao
Iñaki
I
D002384:Catalysis; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013237:Stereoisomerism