Computational and experimental investigations of supramolecular assemblies of p-sulfonatocalix[4]arene organized by weak forces.
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+.
Ghoufi
A
A
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.
Pison
L
L
Morel
J P
JP
Morel-Desrosiers
N
N
Bonal
C
C
Malfreyt
P
P
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*
D046911:Macromolecular Substances; D010636:Phenols; C511968:p-sulfonatocalix(4)arene; C028521:lanthanum chloride; D047250:Calixarenes; D007811:Lanthanum