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DOI:
https://doi.org/10.34804/supra.20210928393 Cc Cc by 4.0
Title:
Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces
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Description:
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 and discussed through specific interaction energy contributions. By combining MD simulations and 1NMR spectroscopy, we highlight a specific behavior of the supramolecular assembly with the Me4N+.
Citation:

A. Ghoufi, L. Pison, J. P. Morel, N. Morel-Desrosiers, C. Bonal, P. Malfreyt, SupraBank 2025, Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces (dataset). https://doi.org/10.34804/supra.20210928393

Link: https://doi.org/10.34804/supra.20210928393
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Citation:

A. Ghoufi, L. Pison, J. P. Morel, N. Morel-Desrosiers, C. Bonal, P. Malfreyt, J. Phys. Chem. B 2007, 111, 11478–11485.

Link: https://doi.org/10.1021/jp0721245
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Creators:
Orcidid | Ror | A. Ghoufi
Orcidid | Ror | L. Pison
Orcidid | Ror | J. P. Morel
Orcidid | Ror | N. Morel-Desrosiers
Orcidid | Ror | C. Bonal
Orcidid | Ror | P. Malfreyt
Contributers:
Orcidid | Ror | Anxhela Zhiti | DataManager
Orcidid | Ror | Mary Maguire | DataManager

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