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Infrared spectroscopy of small-molecule endofullerenes

Infrared spectroscopy of small-molecule endofullerenes
Infrared spectroscopy of small-molecule endofullerenes
Hydrogen is one of the few molecules that has been incarcerated in the molecular cage of C60 to form the endohedral supramolecular complex H2@C60. In this confinement, hydrogen acquires new properties. Its translation motion, within the C60 cavity, becomes quantized, is correlated with its rotation and breaks inversion symmetry that induces infrared (IR) activity of H2. We apply IR spectroscopy to study the dynamics of hydrogen isotopologues H2, D2 and HD incarcerated in C60. The translation and rotation modes appear as side bands to the hydrogen vibration mode in the mid-IR part of the absorption spectrum. Because of the large mass difference of hydrogen and C60 and the high symmetry of C60 the problem is almost identical to a vibrating rotor moving in a three-dimensional spherical potential. We derive potential, rotation, vibration and dipole moment parameters from the analysis of the IR absorption spectra. Our results were used to derive the parameters of a pairwise additive five-dimensional potential energy surface for H2@C60. The same parameters were used to predict H2 energies inside C70. We compare the predicted energies and the low-temperature IR absorption spectra of H2@C70
1364-503X
20110631
Room, T.
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Peedu, L.
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Ge, M.
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Huvonen, D.
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Nagel, U.
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Ye, S.
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Xu, M.
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Bacic, Z.
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Mamone, S.
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Levitt, M.H.
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Carravetta, M.
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Chen, J.Y.- C.
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Lei, X.
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Turro, N.J.
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Murata, Y.
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Komatsu, K.
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Room, T.
f6721713-4320-410d-9c92-1434c44bdef2
Peedu, L.
ebd99409-d898-4ad3-ae7c-ef9a2ee4b313
Ge, M.
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Huvonen, D.
15e8a25b-2362-4374-b851-dfac8a3055eb
Nagel, U.
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Ye, S.
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Xu, M.
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Bacic, Z.
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Mamone, S.
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Levitt, M.H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Carravetta, M.
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Chen, J.Y.- C.
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Lei, X.
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Turro, N.J.
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Murata, Y.
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Komatsu, K.
cad3039c-db95-4b83-a191-bb90fa0b213f

Room, T., Peedu, L., Ge, M., Huvonen, D., Nagel, U., Ye, S., Xu, M., Bacic, Z., Mamone, S., Levitt, M.H., Carravetta, M., Chen, J.Y.- C., Lei, X., Turro, N.J., Murata, Y. and Komatsu, K. (2013) Infrared spectroscopy of small-molecule endofullerenes. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 371, 20110631. (doi:10.1098/rsta.2011.0631).

Record type: Article

Abstract

Hydrogen is one of the few molecules that has been incarcerated in the molecular cage of C60 to form the endohedral supramolecular complex H2@C60. In this confinement, hydrogen acquires new properties. Its translation motion, within the C60 cavity, becomes quantized, is correlated with its rotation and breaks inversion symmetry that induces infrared (IR) activity of H2. We apply IR spectroscopy to study the dynamics of hydrogen isotopologues H2, D2 and HD incarcerated in C60. The translation and rotation modes appear as side bands to the hydrogen vibration mode in the mid-IR part of the absorption spectrum. Because of the large mass difference of hydrogen and C60 and the high symmetry of C60 the problem is almost identical to a vibrating rotor moving in a three-dimensional spherical potential. We derive potential, rotation, vibration and dipole moment parameters from the analysis of the IR absorption spectra. Our results were used to derive the parameters of a pairwise additive five-dimensional potential energy surface for H2@C60. The same parameters were used to predict H2 energies inside C70. We compare the predicted energies and the low-temperature IR absorption spectra of H2@C70

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Published date: 5 August 2013
Organisations: Magnetic Resonance

Identifiers

Local EPrints ID: 356261
URI: http://eprints.soton.ac.uk/id/eprint/356261
ISSN: 1364-503X
PURE UUID: 91d0868e-0fa1-4a5f-9ff2-b4682e708fd5
ORCID for M.H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180
ORCID for M. Carravetta: ORCID iD orcid.org/0000-0002-6296-2104

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Date deposited: 06 Sep 2013 08:21
Last modified: 15 Mar 2024 03:14

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Contributors

Author: T. Room
Author: L. Peedu
Author: M. Ge
Author: D. Huvonen
Author: U. Nagel
Author: S. Ye
Author: M. Xu
Author: Z. Bacic
Author: S. Mamone
Author: M.H. Levitt ORCID iD
Author: M. Carravetta ORCID iD
Author: J.Y.- C. Chen
Author: X. Lei
Author: N.J. Turro
Author: Y. Murata
Author: K. Komatsu

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