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          Institute: MPI für medizinische Forschung     Collection: Forschungsgruppe Prof. Dr. Haeberlen     Display Documents

ID: 273185.0, MPI für medizinische Forschung / Forschungsgruppe Prof. Dr. Haeberlen
The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory
Translation of Title:The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory
Authors:Schönborn, Frank; Schmitt, Heike; Zimmermann, Herbert; Haeberlen, Ulrich; Corminboeuf, Clemence; Großmann, Gisbert; Heine, Thomas
Date of Publication (YYYY-MM-DD):2005-04-19
Title of Journal:Journal of Magnetic Resonance
Journal Abbrev.:J. Magn. Reson.
Start Page:52
End Page:64
Review Status:Peer-review
Audience:Experts Only
Intended Educational Use:No
Abstract / Description: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.
Free Keywords:Proton shielding tensors; Intermolecular contributions; Quantum chemical calculations; Symmetry relations
Last Change of the Resource (YYYY-MM-DD):--
External Publication Status:published
Document Type:Article
Communicated by:Wulf Kaiser
Affiliations:MPI für medizinische Forschung/Arbeitsgruppe Herbert Zimmermann
MPI für medizinische Forschung/Forschungsgruppe Molekülkristalle
MPI für medizinische Forschung/Abteilung Molekulare Neurobiologie
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