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Water Plays a Diverse Role in a Hydrogen-Bonded, Hexameric Supramolecular Assembly

Abstract

The interactions between water and a hexameric resorcin[4]arene assembly formed in wet chloroform are examined by molecular dynamics simulations of the diffusion coefficients. It is found that the water diffusion coefficients provide a route to understanding the degree of water association with the assembly. The simulated diffusion coefficients are in excellent agreement with prior measurements and the diffusion data are well described by a simple adsorption model. This analysis demonstrates that a significant number of waters are encapsulated within the assembly or hydrogen-bonded to its exterior, consistent with and elucidated by a direct examination of the water molecules in the simulations.

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Publication details

The article was received on 23 Apr 2019, accepted on 15 May 2019 and first published on 16 May 2019


Article type: Communication
DOI: 10.1039/C9CC03151K
Chem. Commun., 2019, Accepted Manuscript

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    Water Plays a Diverse Role in a Hydrogen-Bonded, Hexameric Supramolecular Assembly

    A. Katiyar, J. C. Freire Sovierzoski, P. B. Calio, A. A. Vartia and W. H. Thompson, Chem. Commun., 2019, Accepted Manuscript , DOI: 10.1039/C9CC03151K

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