AI Article Synopsis
- A tetrahedral FeL cage forms by coordinating triangular chiral ligands to iron(II), leading to two diastereomers that differ in metal vertex stereochemistry while having the same ligand chirality.
- The equilibrium of these diastereomers is affected by the binding of guest molecules, which is determined by the size and shape fit of the guest within the cage.
- Atomistic simulations helped clarify how stereochemistry impacts guest binding, allowing for the development of a simple method to separate the enantiomers of a racemic guest.
Article Abstract
A tetrahedral FeL 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9999408 | PMC |
| http://dx.doi.org/10.1021/jacs.3c00294 | DOI Listing |
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