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Benzene at 1GHz. Magnetic field-induced fine structure

Benzene at 1GHz. Magnetic field-induced fine structure
Benzene at 1GHz. Magnetic field-induced fine structure
The deuterium NMR spectrum of benzene-d6 in a high field spectrometer (1 GHz protons) exhibits a magnetic field-induced deuterium quadrupolar splitting ??. The magnitude of ?? observed for the central resonance is smaller than that observed for the 13C satellite doublets ???. This difference, ?(??) = ??? ? ??, is due to unresolved fine structure contributions to the respective resonances. We determine the origins of and simulate this difference, and report pulse sequences that exploit the connectivity of the peaks in the 13C and 2H spectra to determine the relative signs of the indirect coupling, JCD, and ??. The positive sign found for ?? is consonant with the magnetic field biasing of an isolated benzene molecule—the magnetic energy of the aromatic ring is lowest for configurations where the C6 axis is normal to the field. In the neat liquid the magnitude of ?? is decreased by the pair correlations in this prototypical molecular liquid.
quadrupole coupling, magnetic orientation, sign of quadrupolar splitting
17-24
Heist, L.M.
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Poon, C.-D.
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Samulski, E.T.
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Photinos, D.J.
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Jokisaari, J.
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Vaara, J.
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Emsley, J.W.
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Mamone, S.
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Lelli, M.
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Heist, L.M.
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Poon, C.-D.
c568187a-ad9d-4a2a-9f2d-e4d9a17b812e
Samulski, E.T.
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Photinos, D.J.
cb089a8c-e167-4433-a89b-b87a20b8c75f
Jokisaari, J.
63b0bc48-2293-4f6d-aad1-17d98e4c3a19
Vaara, J.
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Emsley, J.W.
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Mamone, S.
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Lelli, M.
4d5beedf-5630-433e-9119-cbc08d16f4e3

Heist, L.M., Poon, C.-D., Samulski, E.T., Photinos, D.J., Jokisaari, J., Vaara, J., Emsley, J.W., Mamone, S. and Lelli, M. (2015) Benzene at 1GHz. Magnetic field-induced fine structure. Journal of Magnetic Resonance, 258, 17-24. (doi:10.1016/j.jmr.2015.06.005). (PMID:26160011)

Record type: Article

Abstract

The deuterium NMR spectrum of benzene-d6 in a high field spectrometer (1 GHz protons) exhibits a magnetic field-induced deuterium quadrupolar splitting ??. The magnitude of ?? observed for the central resonance is smaller than that observed for the 13C satellite doublets ???. This difference, ?(??) = ??? ? ??, is due to unresolved fine structure contributions to the respective resonances. We determine the origins of and simulate this difference, and report pulse sequences that exploit the connectivity of the peaks in the 13C and 2H spectra to determine the relative signs of the indirect coupling, JCD, and ??. The positive sign found for ?? is consonant with the magnetic field biasing of an isolated benzene molecule—the magnetic energy of the aromatic ring is lowest for configurations where the C6 axis is normal to the field. In the neat liquid the magnitude of ?? is decreased by the pair correlations in this prototypical molecular liquid.

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Accepted/In Press date: 5 June 2015
e-pub ahead of print date: 24 June 2015
Keywords: quadrupole coupling, magnetic orientation, sign of quadrupolar splitting
Organisations: Chemistry

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Local EPrints ID: 378790
URI: http://eprints.soton.ac.uk/id/eprint/378790
PURE UUID: fa1f1f7c-896b-49f5-aee5-768a1bf3c207

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Date deposited: 15 Jul 2015 08:58
Last modified: 18 Nov 2019 20:22

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Contributors

Author: L.M. Heist
Author: C.-D. Poon
Author: E.T. Samulski
Author: D.J. Photinos
Author: J. Jokisaari
Author: J. Vaara
Author: J.W. Emsley
Author: S. Mamone
Author: M. Lelli

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