title: Computational and experimental investigations of supramolecular assemblies of p-sulfonatocalix[4]arene organized by weak forces.
abstract: 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+.
authors.affiliation: Laboratoire de Thermodynamique des Solutions et des Polymeres, UMR CNRS 6003, Université Blaise Pascal (Clermont-Ferrand II), 24 avenue des Landais, 63177 Aubière Cedex, France.
authors.forename: A
authors.initials: A
authors.lastname: Ghoufi
authors.forename: L
authors.initials: L
authors.lastname: Pison
authors.forename: J P
authors.initials: JP
authors.lastname: Morel
authors.forename: N
authors.initials: N
authors.lastname: Morel-Desrosiers
authors.forename: C
authors.initials: C
authors.lastname: Bonal
authors.forename: P
authors.initials: P
authors.lastname: Malfreyt
mesh_terms: D047250:Calixarenes / Q000737:chemistry*; D002151:Calorimetry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D007811:Lanthanum / Q000737:chemistry; D046911:Macromolecular Substances / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry*
chemical_list: D046911:Macromolecular Substances; D010636:Phenols; C511968:p-sulfonatocalix(4)arene; C028521:lanthanum chloride; D047250:Calixarenes; D007811:Lanthanum