Hexameric assemblies of resorcin[4]arene monomers form in wet chloroform solution through hydrogen bonding between hydroxy groups on the monomers and water in the molecules. In these assemblies six chloroform solvent molecules are typically encapsulated. We have used molecular dynamics simulations to examine the effect of different guest molecules on the waters that participate in the structure as well as eight additional waters in solution. We consider guests such as additional solvent molecules, neutral trialkylamine molecules, and cationic tetraalkylammonium with a bromide counterion. Given the limited space inside of the supramolecular assembly and necessity of hydrogen bonding for the stability of the structure, the large or charged guests may impact the capsules integrity. This issue is examined based on the simulation data.

Effect of guest molecules on the hydrogen bonding of water to resorcin[4]arene in supramolecular assemblies

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.