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Selective recognition of alkali metal ions by Azocalix[4]arene-based quinone receptors: A DFT study
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DOI：10.1016/j.comptc.2026.115853.png)
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Abstract
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• Optimal theory to work on calixarene quinone type supramolecular receptors is found to be DFT/B3LYP-D3(BJ)/def2-TZVP. • Analyzed structure-selective relationship in forming stable host-guest complex. In case of azocalix[4]arene monoquinone (AC4MQ) receptors, lithium ion forms most stable complexes. • Ether substituted AC4MQ receptor (1b) forms most stable complex with sodium ion. Since charge density of Na+ ion allows efficient ion-dipole interactions with multiple oxygen donor atoms of receptor, as a result of hard acid (Na+) hard base (O-atom of ether substituent) interaction, thus forms stronger complex stabilization. • Calix[4]arene diquinone (C4DQ) receptors form stabler complex with sodium ion as compared to potassium ion. • C4DQ receptor having crown ether substitution (1c*) forms stabler complex with Na + guest ion. Thus, we are suggesting supramolecular hosts which can act as selective chemosensers for sodium ion. Thus can be used in the development of ion-selective electrodes, optical chemosensors, and selective extraction systems for sodium ions in biological and environmental samples.
Keywords:
DFT study
Azocalix[4]arene
Quinone receptors
Alkali metal ions
Sodium ion recognition
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