A Theoretical Investigation of the Selectivity of Aza-Crown Ether Structures Chelating Alkali Metal Cations for Potential Biosensing Applications.

In the case of ACE2, there is a clear trend in agreement with the claim that has been made before, with all functionals and basis sets in agreement; Li + causes the greatest “shrinkage” of the ACE2 molecule, therefore, indicating it is firmly within the ring, Figure 6 .

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Nitrogen Distances with Metal Ions and Bonded Oxygen Atoms Starting with the N-M + distance, there is an apparent trend; as the atomic radius increases—the charge density decreases, and the distance between the metal ion and nitrogen increases, with Li + being closest to the nitrogen atoms, in the case of ACE1-3.

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