Repository logo
 

Subtle Stereochemical Effects Influence Binding and Purification Abilities of an FeII4L4 Cage.

Published version
Peer-reviewed

Change log

Abstract

A tetrahedral FeII4L4 cage assembled from the coordination of triangular chiral, face-capping ligands to iron(II). This cage exists as two diastereomers in solution, which differ in the stereochemistry of their metal vertices, but share the same point chirality of the ligand. The equilibrium between these cage diastereomers was subtly perturbed by guest binding. This perturbation from equilibrium correlated with the size and shape fit of the guest within the host; insight as to the interplay between stereochemistry and fit was provided by atomistic well-tempered metadynamics simulations. The understanding thus gained as to the stereochemical impact on guest binding enabled the design of a straightforward process for the resolution of the enantiomers of a racemic guest.

Description

Keywords

Article

Journal Title

J Am Chem Soc

Conference Name

Journal ISSN

0002-7863
1520-5126

Volume Title

145

Publisher

American Chemical Society (ACS)
Sponsorship
European Research Council (695009)
Engineering and Physical Sciences Research Council (EP/P027067/1)
EPSRC (EP/T031603/1)