Cavitation energies can outperform dispersion interactions
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Accepted version
Author(s)
Type
Journal Article
Abstract
The accurate dissection of binding energies into their microscopic components is challenging, especially in solution. Here we study the binding of noble gases (He-Xe) with the macrocyclic receptor cucurbit[5]uril in water by displacement of methane and ethane as 1H NMR probes. We dissect the hydration free energies of the noble gases into an attractive dispersive component and a repulsive one for formation of a cavity in water. This allows us to identify the contributions to host-guest binding and to conclude that the binding process is driven by differential cavitation energies rather than dispersion interactions. The free energy required to create a cavity to accept the noble gas inside the cucurbit[5]uril is much lower than that to create a similarly sized cavity in bulk water. The recovery of the latter cavitation energy drives the overall process, which has implications for the refinement of gas-storage materials and the understanding of biological receptors.
Date Issued
2018-12-01
Date Acceptance
2018-08-24
Citation
Nature Chemistry, 2018, 10, pp.1252-1257
ISSN
1755-4330
Publisher
Nature Publishing Group
Start Page
1252
End Page
1257
Journal / Book Title
Nature Chemistry
Volume
10
Copyright Statement
© The Author(s), under exclusive licence to Springer Nature Limited 2018.
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/30297753
PII: 10.1038/s41557-018-0146-0
Subjects
03 Chemical Sciences
Organic Chemistry
Publication Status
Published
Coverage Spatial
England
Date Publish Online
2018-10-08