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Subtle Stereochemical Effects Influence Binding and Purification Abilities of an Fe^II₄L₄ Cage.

ABSTRACT: A tetrahedral Fe^II₄L₄ 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.

SUBMITTER: Xue W

PROVIDER: S-EPMC9999408 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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

Xue Weichao W Pesce Luca L Bellamkonda Adinarayana A Ronson Tanya K TK Wu Kai K Zhang Dawei D Vanthuyne Nicolas N Brotin Thierry T Martinez Alexandre A Pavan Giovanni M GM Nitschke Jonathan R JR

Journal of the American Chemical Society 20230227 9

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 ...[more]

PMID: 36848676

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