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Molecular Description of Grafted Supramolecular Assemblies on Gold Surfaces: Effect of Grafting Points and Chain Lengths

[Image: see text] The association of 4 aminoazobenzene (4AA) with two different water-soluble hosts, β-cyclodextrins (β-CD) and calixarenesulfonates (CnS), was studied in heterogeneous conditions using molecular simulations. This situation is achieved by immobilization of macrocycles onto a gold Au(...

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Detalles Bibliográficos
Autores principales: Garnier, Ludovic, Bonal, Christine, Malfreyt, Patrice
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7365550/
https://www.ncbi.nlm.nih.gov/pubmed/32685829
http://dx.doi.org/10.1021/acsomega.0c01453
Descripción
Sumario:[Image: see text] The association of 4 aminoazobenzene (4AA) with two different water-soluble hosts, β-cyclodextrins (β-CD) and calixarenesulfonates (CnS), was studied in heterogeneous conditions using molecular simulations. This situation is achieved by immobilization of macrocycles onto a gold Au(111) surface. Several factors that can influence the binding properties are investigated here through the chain length of alkylthiols spacer of the surface-immobilized host and the number of attachment points to the surface. A conformational change of β-CD as a function of the chain length is evidenced upon grafting on the gold surface, whereas CnS does not show any changes. It is then possible to tune the thermodynamic properties of β-CD by changing the grafted chain length and forming a larger hydrophobic region. The mechanisms of insertion of guests into the cavities are similar to those obtained in a homogeneous system. 4AA is included longitudinally in the β-CD cavity, and it interacts rather with the sulfonate groups of the CnS located at the outer edge of the cavity.