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

ACS Omega
Ludovic GarnierP Malfreyt

Abstract

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.

References

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Oct 28, 2019·ACS Omega·Ludovic GarnierPatrice Malfreyt

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Citations

May 4, 2021·Frontiers in Chemistry·Mindy Levine

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Methods Mentioned

BETA
X-ray

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