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Chemical shielding of H2O and HF encapsulated inside a C60 cage

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  • Hongqian Sang
  • Filipe Junqueira
  • Oliver Gordon
  • Jo E Hodgkinson
  • Alex Saywell
  • Philipp Rahe
  • Salvatore Mamone
  • Simon Taylor
  • Adam Sweetman
  • Jeremy Leaf
  • David Duncan
  • Tien-Lin Lee
  • Pardeep Thakur
  • Gabriella Hoffman
  • Richard Whitby
  • Malcolm Levitt
  • Georg Held
  • Lev Kantorovich
  • Philip Moriarty
  • Robert Jones
Article number135
<mark>Journal publication date</mark>22/09/2021
<mark>Journal</mark>Communications Chemistry
Number of pages7
Publication StatusPublished
<mark>Original language</mark>English


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.