Benzene at 1GHz. Magnetic field-induced fine structure
| Autor: | Salvatore Mamone, Chi-Duen Poon, Moreno Lelli, Juha Vaara, Leah M. Heist, James W. Emsley, Edward T. Samulski, Jukka Jokisaari, Demetri J. Photinos |
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| Přispěvatelé: | Dept Chem, University of North Carolina [Chapel Hill] (UNC), University of North Carolina System (UNC)-University of North Carolina System (UNC), Dept Mat Sci, University of Patras [Greece], NMR Res Grp, University of Oulu, School of Chemistry [Southampton, UK], University of Southampton, Solid-State NMR Methods for Materials - Méthodes de RMN à l'état solide pour les matériaux, Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), We thank the Cary Boshamer Professorship fund for partial support of DJP and ETS, and NSF MIRT (DMR 1122483) for LMH. JV was supported by the directed program in computational science of the Academy of Finland. |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Deuterium NMR
Nuclear and High Energy Physics Field (physics) COUPLING-CONSTANTS C-13 Biophysics Analytical chemistry Biochemistry Molecular physics Spectral line MOLECULES [CHIM.ANAL]Chemical Sciences/Analytical chemistry Magnetic orientation SPECTRA [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry Molecular Biology/Biochemistry [q-bio.BM] Coupling constant H-2 Magnetic energy Chemistry POLYPEPTIDES Resonance RESONANCE Condensed Matter Physics NMR 3. Good health Magnetic field [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Deuterium Quadrupole coupling Sign of quadrupolar splitting 2D-NMR |
| Zdroj: | Journal of Magnetic Resonance Journal of Magnetic Resonance, Elsevier, 2015, 258, pp.17-24. ⟨10.1016/j.jmr.2015.06.005⟩ |
| ISSN: | 1090-7807 1096-0856 |
| DOI: | 10.17615/36ce-ra31 |
| Popis: | International audience; The deuterium NMR spectrum of benzene-d(6) in a high field spectrometer (1 GHz protons) exhibits a magnetic field-induced deuterium quadrupolar splitting Delta v. The magnitude of Delta v observed for the central resonance is smaller than that observed for the C-13 satellite doublets Delta v'. This difference, Delta(Delta v) Delta v' - Delta v, 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 C-13 and H-2 spectra to determine the relative signs of the indirect coupling, J(CD), and Delta v. The positive sign found for Delta v 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 C-6 axis is normal to the field. In the neat liquid the magnitude of Delta v is decreased by the pair correlations in this prototypical molecular liquid. |
| Databáze: | OpenAIRE |
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