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  Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study

Detken, A., Schiebel, P., Johnson, M. R., Zimmermann, H., & Haeberlen, U. (1998). Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study. Chemical Physics Letters, 238(2), 301-314. doi:10.1016/S0301-0104(98)00304-8.

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Genre: Journal Article
Alternative Title : Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study

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ChemPhys_238_1998_301.pdf (Any fulltext), 434KB
 
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Detken, Andreas1, Author              
Schiebel, P., Author
Johnson, Mark R., Author
Zimmermann, Herbert2, Author              
Haeberlen, Ulrich3, Author              
Affiliations:
1Emeritus Group Bioorganic Chemistry, Max Planck Institute for Medical Research, Max Planck Society, ou_1497711              
2Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497712              
3Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              

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 Abstract: The methyl groups (CH3 and CD3) of the acetonitrile molecules in the clathrate of hydroquinone are investigated by single-crystal deuteron NMR and inelastic neutron scattering (INS). The NMR spectra below 40 K exhibit the characteristics of rotational tunneling with tunnel frequencies on the same scale as the quadrupole coupling constant of the deuterons. By comparing the spectra with simulations, the tunnel frequencies of the three crystallographically inequivalent CD3 groups are determined with high precision. By INS, the energies of librational excitations of the CH3 groups are measured. These two pieces of information allow for an accurate characterization of the rotational potentials of the methyl groups. The results are contrasted to force-field calculations based on a newly determined low-temperature neutron structure. Incoherent reorientations dominate the NMR spectra above 40 K. Their correlation times are determined in a wide temperature range and compared to theoretical predictions.

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Language(s): eng - English
 Dates: 1998-07-091998-11-251998-11-15
 Publication Status: Published in print
 Pages: 14
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 Table of Contents: -
 Rev. Type: Peer
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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 238 (2) Sequence Number: - Start / End Page: 301 - 314 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241