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Aza-crown ether structures have been proven to be effective in constructing fluorescent biosensors for selectively detecting and imaging alkali metal ions in biological environments. However, choosing the right aza-crown ether for a specific alkali metal ion remains challenging for synthetic chemists because theoretical guidance on the chelating activities between aza-crown ethers and alkali metal ions has not been available up to now. Predicting the physical properties of the chelator–metal complexations poses a greater challenge due to the numerous quantum mechanical functionals and basis sets to be used in any theoretical investigation. In this study, we report a theoretical investigation of different aza-crown ether structures and their selectivities to alkali metal ions via a novel relationship between the binding energy and charge transfer calculated using twelve different quantum mechanical methods, using a myriad of bases, within the Jacob’s Ladder of Chemical Accuracies. Furthermore, this report represents a guide for the synthetic chemist in the selection of aza-crown ethers in the capturing of specific alkali metal ions, primary objectives, while benchmarking different quantum mechanical calculations, as a secondary objective. 

We investigated the interaction between biomimetic Fe and Mg co-doped montmorillonite nanoclay and eleven unnatural amino acids.