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  The single-rotation method of determining quadrupole coupling tensors in monoclinic crystals. Error analysis and application to bullvalene

Tesche, B., Zimmermann, H., Poupko, R., & Haeberlen, U. (1993). The single-rotation method of determining quadrupole coupling tensors in monoclinic crystals. Error analysis and application to bullvalene. Journal of Magnetic Resonance Series A, 104(1), 68-77. doi:10.1006/jmra.1993.1189.

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Tesche, Bernd1, Author           
Zimmermann, Herbert2, 3, Author           
Poupko, Raphy4, Author           
Haeberlen, Ulrich1, Author           
Affiliations:
1Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              
2Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497705              
3Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              
4Max Planck Institute for Medical Research, Max Planck Society, ou_1125545              

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 Abstract: Traceless symmetric second-rank tensors such as quadrupole coupling (QC) tensors can be determined from data (line splittings in the case of QC tensors of spin-1 nuclei) collected from rotating crystals about two axes provided these are neither parallel nor orthogonal. We give a simple argument for the latter condition. Rotating a monoclinic crystal about a single axis provides, in general, data for two axes and is sufficient for determining all five independent components of QC tensors. The accuracy of the results of this so-called single-rotation method, however, depends sensitively on the choice of the rotation axis. Here we give an error analysis of this method, focusing attention on the errors introduced by the uncertainty in the direction of the rotations axis. We apply the single-rotation method for measuring the 10 independent deuteron QC tensors in bullvalene, of which only one 50% deuteron-enriched single crystal was available. The challenge lies in the need to disentangle the dependence of 40 resonances on the rotation angle while in no spectrum could more than 36 peaks be resolved. The measured QC tensors are discussed in terms of the local symmetry of the deuteron sites and the approximate C3v, symmetry of the bullvalene molecule in its crystal environment. They provide a reliable basis for studying the complex dynamics of bullvalene in the solid state by deuteron NMR lineshape analysis and 2D exchange spectroscopy.

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Language(s): eng - English
 Dates: 1992-12-051993-08-01
 Publication Status: Issued
 Pages: 10
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 666001
DOI: 10.1006/jmra.1993.1189
Other: 5513
 Degree: -

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Title: Journal of Magnetic Resonance Series A
  Other : J. Magn. Reson. Ser. A
Source Genre: Journal
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Publ. Info: Orlando, Fla. : Academic Press
Pages: - Volume / Issue: 104 (1) Sequence Number: - Start / End Page: 68 - 77 Identifier: ISSN: 1064-1858
CoNE: https://pure.mpg.de/cone/journals/resource/954922651176