The University of Southampton
University of Southampton Institutional Repository

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.
f6721713-4320-410d-9c92-1434c44bdef2
Peedu, L.
ebd99409-d898-4ad3-ae7c-ef9a2ee4b313
Ge, M.
df48ac79-cfd6-4327-ba67-8883166bb61c
Huvonen, D.
15e8a25b-2362-4374-b851-dfac8a3055eb
Nagel, U.
944a312f-5244-4b83-b3d3-e173b9534b23
Ye, S.
73027825-861c-4bca-8ce6-67a325fa2d2c
Xu, M.
52ed4b04-e353-4377-b336-14beae0aa718
Bacic, Z.
4959858a-646b-4601-a717-f88b5bb94f0c
Mamone, S.
b4a7783d-af9c-482a-afde-a77a06460b4b
Levitt, M.H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Carravetta, M.
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Chen, J.Y.- C.
f67517bb-86f3-4f33-bf3f-e5bc7f6528c3
Lei, X.
42c6f3d5-b8c7-467a-be11-94a545812cb7
Turro, N.J.
41417a77-22c1-494c-8373-9a9fb75cfff4
Murata, Y.
60965676-5251-4502-bde1-fb34b1bda592
Komatsu, K.
cad3039c-db95-4b83-a191-bb90fa0b213f
Room, T.
f6721713-4320-410d-9c92-1434c44bdef2
Peedu, L.
ebd99409-d898-4ad3-ae7c-ef9a2ee4b313
Ge, M.
df48ac79-cfd6-4327-ba67-8883166bb61c
Huvonen, D.
15e8a25b-2362-4374-b851-dfac8a3055eb
Nagel, U.
944a312f-5244-4b83-b3d3-e173b9534b23
Ye, S.
73027825-861c-4bca-8ce6-67a325fa2d2c
Xu, M.
52ed4b04-e353-4377-b336-14beae0aa718
Bacic, Z.
4959858a-646b-4601-a717-f88b5bb94f0c
Mamone, S.
b4a7783d-af9c-482a-afde-a77a06460b4b
Levitt, M.H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Carravetta, M.
1b12fa96-4a6a-4689-ab3b-ccc68f1d7691
Chen, J.Y.- C.
f67517bb-86f3-4f33-bf3f-e5bc7f6528c3
Lei, X.
42c6f3d5-b8c7-467a-be11-94a545812cb7
Turro, N.J.
41417a77-22c1-494c-8373-9a9fb75cfff4
Murata, Y.
60965676-5251-4502-bde1-fb34b1bda592
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, 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

Full text not available from this repository.

More information

Published date: 5 August 2013
Organisations: Magnetic Resonance

Identifiers

Local EPrints ID: 356261
URI: https://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

Catalogue record

Date deposited: 06 Sep 2013 08:21
Last modified: 20 Jul 2019 01:06

Export record

Altmetrics

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

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×