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Nuclear magnetic resonance of hydrogen molecules trapped inside C70 fullerene cages

Nuclear magnetic resonance of hydrogen molecules trapped inside C70 fullerene cages
Nuclear magnetic resonance of hydrogen molecules trapped inside C70 fullerene cages
We present a solid-state NMR study of H2 molecules confined inside the cavity of C70 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-H2 protons is averaged over the rotational/translational states of the confined quantum rotor, with an additional chemical shift anisotropy ?HCSA=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-H2 in C70 is doubly degenerate and polarized transverse to the principal axis of the cage. The NMR spectra indicate significant magnetic alignment of the C70 long axes along the magnetic field, at temperatures below ~10?K
C70, cryogenic nmr spectroscopy, endofullerenes, quantum dynamics, solid-state nmr spectroscopy
1439-4235
3121-3130
Mamone, Salvatore
b4a7783d-af9c-482a-afde-a77a06460b4b
Concistrè, Maria
4d926227-2c26-489b-ac6c-ccc1354c68db
Heinmaa, Ivo
fd7cd386-fb1b-4b8a-a46f-de54c48ef4da
Carravetta, Marina
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Wall, Gary
ea6d870d-2130-4c9f-874d-0e214814552a
Denning, Mark
591eff44-0b90-4a4c-9cca-70d910757066
Lei, Xuegong
6a09bda7-2026-456b-bed7-3b0d31f9adb5
Chen, Judy Y.-C.
19214f83-c70f-4927-9849-5199010257bd
Li, Yongjun
6403177f-2dde-4e65-b28e-e31ff34d8d3a
Murata, Yasujiro
ba70d630-e260-4792-854e-bf84056c9f92
Turro, Nicholas J.
61dfde47-9e8a-4557-8114-8bf71d67125d
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Mamone, Salvatore
b4a7783d-af9c-482a-afde-a77a06460b4b
Concistrè, Maria
4d926227-2c26-489b-ac6c-ccc1354c68db
Heinmaa, Ivo
fd7cd386-fb1b-4b8a-a46f-de54c48ef4da
Carravetta, Marina
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Wall, Gary
ea6d870d-2130-4c9f-874d-0e214814552a
Denning, Mark
591eff44-0b90-4a4c-9cca-70d910757066
Lei, Xuegong
6a09bda7-2026-456b-bed7-3b0d31f9adb5
Chen, Judy Y.-C.
19214f83-c70f-4927-9849-5199010257bd
Li, Yongjun
6403177f-2dde-4e65-b28e-e31ff34d8d3a
Murata, Yasujiro
ba70d630-e260-4792-854e-bf84056c9f92
Turro, Nicholas J.
61dfde47-9e8a-4557-8114-8bf71d67125d
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3

Mamone, Salvatore, Concistrè, Maria, Heinmaa, Ivo, Carravetta, Marina, Kuprov, Ilya, Wall, Gary, Denning, Mark, Lei, Xuegong, Chen, Judy Y.-C., Li, Yongjun, Murata, Yasujiro, Turro, Nicholas J. and Levitt, Malcolm H. (2013) Nuclear magnetic resonance of hydrogen molecules trapped inside C70 fullerene cages. [in special issue: Containing a special section on NMR Spectroscopy] ChemPhysChem, 14 (13), 3121-3130. (doi:10.1002/cphc.201300269).

Record type: Article

Abstract

We present a solid-state NMR study of H2 molecules confined inside the cavity of C70 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-H2 protons is averaged over the rotational/translational states of the confined quantum rotor, with an additional chemical shift anisotropy ?HCSA=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-H2 in C70 is doubly degenerate and polarized transverse to the principal axis of the cage. The NMR spectra indicate significant magnetic alignment of the C70 long axes along the magnetic field, at temperatures below ~10?K

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e-pub ahead of print date: 20 June 2013
Published date: 20 June 2013
Keywords: C70, cryogenic nmr spectroscopy, endofullerenes, quantum dynamics, solid-state nmr spectroscopy
Organisations: Magnetic Resonance

Identifiers

Local EPrints ID: 356262
URI: https://eprints.soton.ac.uk/id/eprint/356262
ISSN: 1439-4235
PURE UUID: 9275d59e-812b-4b38-adb9-cab9192d8834
ORCID for Marina Carravetta: ORCID iD orcid.org/0000-0002-6296-2104
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682
ORCID for Malcolm H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180

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Date deposited: 06 Sep 2013 08:23
Last modified: 31 Jul 2019 00:46

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