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

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Molecular Description of Grafted Supramolecular Assemblies on Gold Surfaces: Effect of Grafting Points and Chain Lengths.
ACS Omega ( IF 3.7 ) Pub Date : 2020-07-01 , DOI: 10.1021/acsomega.0c01453
Ludovic Garnier ₁ , Christine Bonal ₁ , Patrice Malfreyt ₁

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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.

中文翻译：

金表面接枝超分子组装体的分子描述：接枝点和链长度的影响。

使用分子模拟在非均质条件下研究了 4 氨基偶氮苯 (4AA) 与两种不同的水溶性主体 β-环糊精 (β-CD) 和杯芳烃磺酸盐 (CnS) 的缔合。这种情况是通过将大环化合物固定在金 Au(111) 表面上来实现的。这里通过表面固定宿主的烷基硫醇间隔基的链长和表面附着点的数量来研究可能影响结合特性的几个因素。在金表面接枝后，β-CD 的构象变化随链长的变化而变化，而 CnS 没有表现出任何变化。然后可以通过改变接枝链长度和形成更大的疏水区域来调节β-CD的热力学性质。将客体插入空腔的机制与在均质系统中获得的机制相似。 4AA纵向包含在β-CD空腔中，并且它与位于空腔外边缘的CnS的磺酸基相互作用。

更新日期：2020-07-14

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