Chemical shielding of H₂O and HF encapsulated inside a C₆₀ cage

This study investigates the location of H₂O and HF molecules encapsulated within a C₆₀ fullerene cage using normal incidence X-ray standing wave (NIXSW) analysis, density functional theory (DFT), and molecular dynamics (MD) simulations. Both molecules are found to be off-center within the cage due to electrostatic fields from fullerene surface adsorption. Significant internal rotational motion is observed. Despite the interaction, neither molecule contributes to the endofullerene frontier orbitals, confirming chemical isolation. The experimental data is best described by a mixed adsorption site model.

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, Robert G. Jones