Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes

  • Tânia F. G. G. Cova, Bruce F. Milne, Sandra C. C. Nunes, Alberto A. C. C. Pais
  • Macromolecules, March 2018, American Chemical Society (ACS)
  • DOI: 10.1021/acs.macromol.8b00154

Supramolecular Structures Based on Host–Guest Complexes

What is it about?

The critical roles of solvent, enthalpic, and entropic contributions in complexes between different hyaluronic acid derivatives bearing monomeric β-cyclodextrin and adamantane moieties are assessed combining our previously designed free energy-oriented method and a recently proposed density-based noncovalent interaction analysis. This establishes the relevant thermodynamics signatures and identifies the stabilizing/destabilizing noncovalent interactions within the complexes used as models for the junction points.

Why is it important?

A comprehensive thermodynamic scheme is provided, in which host–guest interactions, host conformation, and solvation play the leading roles. These results have direct implications for the rational design of supramolecular materials with specific properties based on these host–guest systems.


Dr Tânia F. G. G. Cova
Universidade de Coimbra

Free energy calculations represent an effective alternative route to access the thermodynamics underlying the inclusion processes and provide a logical connection between experimental and computational studies. The present approach can be adopted for obtaining a detailed understanding of the mechanisms governing soft associations in nanogel materials and other nanostructures such as targeted nanoparticles.

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The following have contributed to this page: Dr Tânia F. G. G. Cova