Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly

Literature Information

Publication Date 2020-02-24
DOI 10.1039/C9CP06874K
Impact Factor 3.676
Authors

Ankita Katiyar, Julia C. Freire Sovierzoski, Paul B. Calio, Anthony A. Vartia, Ward H. Thompson


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Abstract

The hexameric resorcin[4]arene supramolecular assembly has attracted significant interest as a self-assembled capsule that exhibits dynamic host–guest chemistry. Many studies have been carried out to investigate the structure and thermodynamics of the assembly, but considerably less is known about its dynamical properties. Here, molecular dynamics simulations are used to investigate the timescales of water encapsulation in this assembly in wet chloroform. We have previously shown [A. Katiyar et al., Chem. Commun. 2019, 55, 6591–6594] that at low water content there are three distinct populations of water molecules present, while at higher water content an additional population, long water chains interacting with the assembly, appears. The relative free energies of these different water positions are calculated and time correlation functions are used to determine the timescales for interconversion between the populations. This analysis demonstrates that the water molecules are in rapid exchange with each other on timescales of tens of ps to a few ns, and suggests that water molecules might be acting as a critical component in the guest exchange mechanism.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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