Journal
CHEMPHYSCHEM
Volume 14, Issue 13, Pages 3121-3130Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201300269
Keywords
C-70; cryogenic nmr spectroscopy; endofullerenes; quantum dynamics; solid-state nmr spectroscopy
Funding
- EPSRC-UK [EP/I029451/1, EP/H003789/1]
- Royal Society University fellowship Scheme
- Estonian Ministry of Education and Research [SF0690034s09]
- National Science Foundation [NSF-CHE-11-11398]
- EPSRC [EP/H003789/2, EP/F065205/2, EP/I029451/1, EP/H003789/1, EP/F065205/1, EP/K00509X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/H003789/2, EP/F065205/2, EP/K00509X/1, EP/H003789/1, EP/I029451/1, EP/F065205/1] Funding Source: researchfish
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1111392] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [24655027] Funding Source: KAKEN
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We present a solid-state NMR study of H-2 molecules confined inside the cavity of C-70 fullerene cages over a wide range of temperatures (300 K to 4 K). The proton NMR spectra are consistent with a model in which the dipole-dipole coupling between the ortho-H-2 protons is averaged over the rotational/translational states of the confined quantum rotor, with an additional chemical shift anisotropy (H)(CSA)=10.1 ppm induced by the carbon cage. The magnitude of the chemical shift anisotropy is consistent with DFT estimates of the chemical shielding tensor field within the cage. The experimental NMR data indicate that the ground state of endohedral ortho-H-2 in C-70 is doubly degenerate and polarized transverse to the principal axis of the cage. The NMR spectra indicate significant magnetic alignment of the C-70 long axes along the magnetic field, at temperatures below approximate to 10 K.
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