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The dipolar endofullerene HF@C60

The dipolar endofullerene HF@C60
The dipolar endofullerene HF@C60
The cavity inside fullerenes provides a unique environment for the study of isolated atoms and molecules. We report encapsulation of hydrogen fluoride inside C60 using molecular surgery to give the endohedral fullerene HF@C60. The key synthetic step is the closure of the open fullerene cage while minimizing escape of HF. The encapsulated HF molecule moves freely inside the cage and exhibits quantization of its translational and rotational degrees of freedom, as revealed by inelastic neutron scattering and infrared spectroscopy. The rotational and vibrational constants of the encapsulated HF molecules were found to be redshifted relative to free HF. The NMR spectra display a large 1H-19F J-coupling typical of an isolated species. The dipole moment of HF@C60 was estimated from the temperature-dependence of the dielectric constant at cryogenic temperatures and showed that the cage shields around 75% of the HF dipole.
1755-4330
953-957
Krachmalnicoff, Adrea
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Bounds, Richard
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Mamone, Salvatore
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Alom, Shamim
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Concistre, Maria
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Meier, Benno
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Kouril, Karel
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Light, Mark E.
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Johnson, Mark R.
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Rols, Stéphane
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Horsewill, Anthony J.
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Shugai, Anna
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Nagel, Urmas
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Rõõm, Toomas
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Carravetta, Marina
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Levitt, Malcolm H.
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Whitby, Richard J.
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Krachmalnicoff, Adrea
72207594-b44a-4e0e-9378-d33e3bf492cd
Bounds, Richard
3f108fd4-8375-4d0d-8718-e8be7a0ef7f7
Mamone, Salvatore
a36f5468-abcb-47d8-9bff-0dddec553a5e
Alom, Shamim
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Concistre, Maria
c59ea2ef-d6ee-4944-ac4a-13b9df985b6e
Meier, Benno
ed19bfd6-3347-43f1-9e1a-06e6586ee4d1
Kouril, Karel
75bde80c-90bd-49c4-8b89-ec1a7b39363a
Light, Mark E.
cf57314e-6856-491b-a8d2-2dffc452e161
Johnson, Mark R.
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Rols, Stéphane
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Horsewill, Anthony J.
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Shugai, Anna
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Nagel, Urmas
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Rõõm, Toomas
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Carravetta, Marina
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Levitt, Malcolm H.
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Whitby, Richard J.
45632236-ab00-4ad0-a02d-6209043e818b

Krachmalnicoff, Adrea, Bounds, Richard, Mamone, Salvatore, Alom, Shamim, Concistre, Maria, Meier, Benno, Kouril, Karel, Light, Mark E., Johnson, Mark R., Rols, Stéphane, Horsewill, Anthony J., Shugai, Anna, Nagel, Urmas, Rõõm, Toomas, Carravetta, Marina, Levitt, Malcolm H. and Whitby, Richard J. (2016) The dipolar endofullerene HF@C60. Nature Chemistry, 8 (10), 953-957. (doi:10.1038/nchem.2563).

Record type: Article

Abstract

The cavity inside fullerenes provides a unique environment for the study of isolated atoms and molecules. We report encapsulation of hydrogen fluoride inside C60 using molecular surgery to give the endohedral fullerene HF@C60. The key synthetic step is the closure of the open fullerene cage while minimizing escape of HF. The encapsulated HF molecule moves freely inside the cage and exhibits quantization of its translational and rotational degrees of freedom, as revealed by inelastic neutron scattering and infrared spectroscopy. The rotational and vibrational constants of the encapsulated HF molecules were found to be redshifted relative to free HF. The NMR spectra display a large 1H-19F J-coupling typical of an isolated species. The dipole moment of HF@C60 was estimated from the temperature-dependence of the dielectric constant at cryogenic temperatures and showed that the cage shields around 75% of the HF dipole.

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HF@C60_for_eprints.pdf - Accepted Manuscript
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Submitted date: 15 November 2015
Accepted/In Press date: 25 May 2016
e-pub ahead of print date: 11 July 2016
Published date: 1 October 2016
Organisations: Chemistry

Identifiers

Local EPrints ID: 399078
URI: http://eprints.soton.ac.uk/id/eprint/399078
ISSN: 1755-4330
PURE UUID: a4f2c2ef-d405-41ff-b17e-2eb3b97fc9d6
ORCID for Benno Meier: ORCID iD orcid.org/0000-0003-2258-1507
ORCID for Karel Kouril: ORCID iD orcid.org/0000-0003-4884-1637
ORCID for Mark E. Light: ORCID iD orcid.org/0000-0002-0585-0843
ORCID for Marina Carravetta: ORCID iD orcid.org/0000-0002-6296-2104
ORCID for Malcolm H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180
ORCID for Richard J. Whitby: ORCID iD orcid.org/0000-0002-9891-5502

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Date deposited: 05 Aug 2016 08:13
Last modified: 18 Feb 2021 17:25

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Contributors

Author: Adrea Krachmalnicoff
Author: Richard Bounds
Author: Salvatore Mamone
Author: Shamim Alom
Author: Maria Concistre
Author: Benno Meier ORCID iD
Author: Karel Kouril ORCID iD
Author: Mark E. Light ORCID iD
Author: Mark R. Johnson
Author: Stéphane Rols
Author: Anthony J. Horsewill
Author: Anna Shugai
Author: Urmas Nagel
Author: Toomas Rõõm

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