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Updated: May 9, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Anisotropic nuclear spin interactions in H₂O@C₆₀ determined by solid-state NMR
M Concistrè1, S Mamone, M Denning
1School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK. mariac@soton.ac.uk
Abstract:
We report a solid-state NMR study of the anisotropic nuclear spin interactions in H₂O@C₆₀ at room temperature. We find evidence of significant dipole-dipole interactions between the water protons, and also a proton chemical shift anisotropy (CSA) interaction. The principal axes of these interaction tensors are found to be perpendicular. The magnitude of the CSA is too large to be explained by a model in which the water molecules are partially aligned with respect to an external axis. The evidence indicates that the observed CSA is caused by a distortion of the geometry or electronic structure of the fullerene cages, in response to the presence of the endohedral water.
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