Journal articles
Molecular Description of Grafted Supramolecular Assemblies on Gold Surfaces: Effect of Grafting Points and Chain Lengths
Abstract : The association of the 4 aminoazobenzene (4AA) by 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. Severals 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 attachments 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 the guests into the cavities are similar to those obtained in homogeneous system. Whereas the 4AA is included longitudinally in the β-CD cavity, it interacts rather with the sulfonate groups at the outer edge of the cavity.
https://hal.uca.fr/hal-03028749
Contributor : Patrice Malfreyt <>
Submitted on : Friday, November 27, 2020 - 5:10:12 PM
Last modification on : Tuesday, December 1, 2020 - 3:25:57 AM
Contributor : Patrice Malfreyt <>
Submitted on : Friday, November 27, 2020 - 5:10:12 PM
Last modification on : Tuesday, December 1, 2020 - 3:25:57 AM
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pub14-v4.pdf
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Distributed under a Creative Commons Attribution 4.0 International License
