Infrared spectroscopy of small-molecule endofullerenes

T. Room, L. Peedu, Min Ge, D. Hüvonen, U. Nagel, Shufeng Ye, Minzhong Xu, Zlatko Bacic, S. Mamone, M. H. Levitt, M. Carravetta, J. Y C Chen, Xuegong Lei, N. J. Turro, Y. Murata, K. Komatsu

Research output: Contribution to journalArticle

Abstract

Hydrogen is one of the few molecules that has been incarcerated in the molecular cage of C60to 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 threedimensional 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 H 2@C60. The same parameters were used to predict H 2 energies inside C70. We compare the predicted energies and the low-temperature IR absorption spectra of H2@C70.

Original languageEnglish (US)
Article number20110631
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume371
Issue number1998
DOIs
StatePublished - Sep 13 2013

Fingerprint

Infrared Spectroscopy
Hydrogen
Infrared spectroscopy
infrared spectroscopy
Molecules
Absorption Spectra
hydrogen
Absorption spectra
Infrared
Infrared absorption
molecules
absorption spectra
moments
infrared absorption
infrared spectra
Infrared radiation
Symmetry
Potential Energy Surface
Potential energy surfaces
Cage

Keywords

  • Endohedral
  • Fullerene
  • Infrared
  • Para and ortho hydrogen

ASJC Scopus subject areas

  • Mathematics(all)
  • Physics and Astronomy(all)
  • Engineering(all)

Cite this

Infrared spectroscopy of small-molecule endofullerenes. / Room, T.; Peedu, L.; Ge, Min; Hüvonen, D.; Nagel, U.; Ye, Shufeng; Xu, Minzhong; Bacic, Zlatko; Mamone, S.; Levitt, M. H.; Carravetta, M.; Chen, J. Y C; Lei, Xuegong; Turro, N. J.; Murata, Y.; Komatsu, K.

In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 371, No. 1998, 20110631, 13.09.2013.

Research output: Contribution to journalArticle

Room, T, Peedu, L, Ge, M, Hüvonen, D, Nagel, U, Ye, S, Xu, M, Bacic, Z, Mamone, S, Levitt, MH, Carravetta, M, Chen, JYC, Lei, X, Turro, NJ, Murata, Y & Komatsu, K 2013, 'Infrared spectroscopy of small-molecule endofullerenes', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 371, no. 1998, 20110631. https://doi.org/10.1098/rsta.2011.0631
Room, T. ; Peedu, L. ; Ge, Min ; Hüvonen, D. ; Nagel, U. ; Ye, Shufeng ; Xu, Minzhong ; Bacic, Zlatko ; Mamone, S. ; Levitt, M. H. ; Carravetta, M. ; Chen, J. Y C ; Lei, Xuegong ; Turro, N. J. ; Murata, Y. ; Komatsu, K. / Infrared spectroscopy of small-molecule endofullerenes. In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 2013 ; Vol. 371, No. 1998.
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