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Instruments / Technical Area	Publication Details	Published	Actions
I09-Surface and Interface Structural Analysis	Chemical shielding of H2O and HF encapsulated inside a C60 cage Samuel P. Jarvis , Hongqian Sang , Filipe Junqueira , Oliver Gordon , Joe 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 , Robert G. Jones Communications Chemistry 4 DOI: 10.1038/s42004-021-00569-0 Diamond Proposal Number(s): [12979, 15022] Open Access Show Abstract ▼ Abstract: 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.	Sep 2021

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I09-Surface and Interface Structural Analysis

Chemical shielding of H2O and HF encapsulated inside a C60 cage