Beilstein J. Org. Chem.2019,15, 1321–1330, doi:10.3762/bjoc.15.131
between biological receptors and small ions. The complex formation behavior of water-soluble p-sulfonatocalix[4]arene and thiacalix[4]arene and group IA, IIA and f-block metal cations has been investigated computationally by means of density functional theory computations in the gas phase and in aqueous
cations (La3+) a supramolecular approach with explicit solvent treatment has been applied in the study of the effect of metal hydration on the complexation process. The La3+ binding to the p-sulfonatocalix[4]arene host molecule (now in the metal’s second coordination shell) is still exergonic as evidenced
by the negative Gibbs free energy values (ΔG1 and ΔG78). The combination of implicit/explicit solvent treatment seems useful in the modeling of the p-sulfonatocalix[4]arene (and thiacalix[4]arene) complexes with metal cations and in the prediction of the thermodynamic parameters of the complex
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Graphical Abstract
Scheme 1:
Schematic representation of the structures of p-sulfonatocalix[4]arene (C[4]A) and p-sulfonatothiac...