DFT Modeling of the Enantiomeric Excess in Asymmetric Transfer Hydrogenation Reaction of Prochiral Ketones in Water Promoted by Chiral Proline (Amide/Amine) Ruthenium (II) Complexes.

摘要

ABSTRACT Recently, a proline amide/amine derived amino acid has been experimentally employed as an effective chiral catalytic precursor in the ruthenium-mediated asymmetric reduction of prochiral ketones in water to produce the corresponding secondary alcohols, which provides the products in 80% ee. In this paper, We show that transition state modeling according to the outer-sphere reaction mechanism at the PBEGD3BJ/LANL2DZ/6-31G (d,p) level of theory can accurately model enantioselectivity for.