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Chemical shielding of H2O and HF encapsulated inside a C60 cage

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Samuel P. Jarvis, Hongqian Sang, Filipe Junqueira, Oliver Gordon, Jo E.A. Hodgkinson, Alex Saywell, Philipp Rahe, Salvatore Mamone, Simon Taylor, Adam Sweetman, Jeremy Leaf, David A. Duncan, Tien Lin Lee, Pardeep K. Thakur, Gabriella Hoffman, Richard J. Whitby, Malcolm H. Levitt, Georg Held, Lev Kantorovich, Philip Moriarty & 1 more Robert G. Jones

Original languageEnglish
Article number135
JournalCommunications Chemistry
Issue number1
Accepted/In press20 Jul 2021
PublishedDec 2021

Bibliographical note

Funding Information: We thank Diamond Light Source for the award of beam times SI12979, SI15022, and SI23644. S.P.J. thanks the Engineering and Physical Sciences Research Council (EPSRC), the Royal Society, and the Leverhulme Trust, respectively, for grants EP/V00767X/1, PI70026, and ECF-2015-005. P.J.M. gratefully acknowledges funding via an EPSRC Established Career Fellowship (EP/T033568/1). A.S. and P.R. acknowledge funding from the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme for grants 623992 and 628439, respectively. A.S. also acknowledges support via a Royal Society University Research Fellowship. M.H.L. acknowledges EPSRC funding grants EP/P009980/1 and EP/T004320/1. Publisher Copyright: © 2021, The Author(s). Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

King's Authors


Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

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