Cavitation energies can outperform dispersion interactions

Suhang He, Frank Biedermann, Nina Vankova, Lyuben Zhechkov, Thomas Heine, Roy E. Hoffman, Alfonso De Simone, Timothy T. Duignan, Werner M. Nau

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)


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 1 H 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.

Original languageEnglish
Pages (from-to)1252-1257
Number of pages6
JournalNature chemistry
Issue number12
Publication statusPublished - 2018 Dec 1

Bibliographical note

Funding Information:
W.M.N. thanks A. Ben-Naim for helpful discussions, A. Barba-Bon for control experiments and the DFG (grant no. NA 681/8 within the SPP 1807 ‘Control of London dispersion interactions in molecular chemistry’) for financial support. N.V. thanks A. Mavrantonakis for helpful discussions. S.H. acknowledges support from the China Scholarship Council. F.B. thanks the DFG Emmy Noether programme (BI 1805/2-1). T.T.D. thanks D. Parsons for helpful discussions and acknowledges support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Publisher Copyright:
© 2018, The Author(s), under exclusive licence to Springer Nature Limited.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)


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