Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces

A. Ghoufi, L. Pison, J. P. Morel, N. Morel-Desrosiers, C. Bonal & P. Malfreyt
We report the study of the supramolecular assemblies formed by the incorporation of quaternary ammonium cations such as Me4N+ or Et4N+ into host−guest assemblies with p-sulfonatocalix[4]arene in the presence of a lanthanide(III) cation in water. We use microcalorimetry to characterize the formation of these supramolecular assemblies. We obtain a molecular description of these assemblies by performing molecular dynamics simulations over a very large period of time. The structures of these supramolecular complexes have been determined...
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