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  The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory

Schönborn, F., Schmitt, H., Zimmermann, H., Haeberlen, U., Corminboeuf, C., Großmann, G., et al. (2005). The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory. Journal of Magnetic Resonance, 175(1), 52-64. doi:10.1016/j.jmr.2005.03.010.

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Genre: Journal Article
Alternative Title : The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory

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JMagnReson_175_2005_52.pdf (Any fulltext), 462KB
 
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 Creators:
Schönborn, Frank, Author
Schmitt, Heike1, Author              
Zimmermann, Herbert2, 3, Author              
Haeberlen, Ulrich4, Author              
Corminboeuf, Clemence, Author
Großmann, Gisbert, Author
Heine, Thomas, Author
Affiliations:
1Department of Molecular Neurobiology, Max Planck Institute for Medical Research, Max Planck Society, ou_1497704              
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              
4Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              

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Free keywords: Proton shielding tensors; Intermolecular contributions; Quantum chemical calculations; Symmetry relations
 Abstract: Line-narrowing multiple pulse techniques are applied to a spherical sample crystal of biphenyl. The 10 different proton shielding tensors in this compound are determined. The accuracy level for the tensor components is 0.3 ppm. The assignment of the measured tensors to the corresponding proton sites is given careful attention. Intermolecular shielding contributions are calculated by the induced magnetic point dipole model with empirical atom and bond susceptibilities (distant neighbours) and by a new quantum chemical method (near neighbours). Subtracting the intermolecular contributions from the (correctly assigned) measured shielding tensors leads to isolated-molecule shielding tensors for which there are symmetry relations. Compliance to these relations is the criterion for the correct assignment. The success of this program indicates that intermolecular proton shielding contributions can be calculated to better than 0.5 ppm. The isolated-molecule shielding tensors obtained from experiment and calculated intermolecular contributions are compared with isolated-molecule quantum chemical results. Expressed in the icosahedral tensor representation, the rms differences of the respective tensor components are below 0.5 ppm for all proton sites in biphenyl. In the isolated molecule, the least shielded direction of all protons is the perpendicular to the molecular plane. For the para proton, the intermediate principal direction is along the C-H bond. It is argued that these relations also hold for the protons in the isolated benzene molecule.

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Language(s): eng - English
 Dates: 2005-03-032005-01-032005-04-192005-07-01
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
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Title: Journal of Magnetic Resonance
Source Genre: Journal
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Publ. Info: San Diego [etc.] : Academic Press
Pages: - Volume / Issue: 175 (1) Sequence Number: - Start / End Page: 52 - 64 Identifier: ISSN: 0022-2364
CoNE: https://pure.mpg.de/cone/journals/resource/954922651175_1