Synthetic and computational assessment of a chiral metal–organic framework catalyst for predictive asymmetric transformation
J. Canivet, Elise Bernoud, Jonathan Bonnefoy, Alexandre Legrand, Tanya K. Todorova, Elsje Alessandra Quadrelli, Caroline Mellot‐Draznieks
Abstract
-phenylethanol are assessed. The excellent match between the experimentally obtained enantiomeric excesses and the computational outcomes provides a robust atomic-level rationale for the observed product selectivities. The unprecedented role of the MOF in confining the molecular Ru-catalyst and in determining the access of the prochiral substrate to the active site is revealed in terms of highly face-specific host-guest interactions. The predicted surface-specific face differentiation of the prochiral substrate is experimentally corroborated since a three-fold increase in enantiomeric excess is obtained with the heterogeneous MOF-based catalyst when compared to its homogeneous molecular counterpart.