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Two-site jumps in dimethyl sulfone studied by one- and two-dimensional ¹⁷O NMR spectroscopy

Title data

Beerwerth, J. ; Storek, M. ; Greim, Dominik ; Lueg, J. ; Siegel, Renée ; Cetinkaya, B. ; Hiller, W. ; Zimmermann, H. ; Senker, Jürgen ; Böhmer, Roland:
Two-site jumps in dimethyl sulfone studied by one- and two-dimensional ¹⁷O NMR spectroscopy.
In: Journal of Magnetic Resonance. Vol. 288 (1 March 2018) . - pp. 84-94.
ISSN 1090-7807
DOI: https://doi.org/10.1016/j.jmr.2018.01.016

Abstract in another language

Polycrystalline dimethyl sulfone is studied using central-transition oxygen-17 exchange NMR. The quadrupolar and chemical shift tensors are determined by combining quantum chemical calculations with line shape analyses of rigid-lattice spectra measured for stationary and rotating samples at several external magnetic fields. Quantum chemical computations predict that the largest principal axes of the chemical shift anisotropy and electrical field gradient tensors enclose an angle of about 73°. This prediction is successfully tested by comparison with absorption spectra recorded at three different external magnetic fields. The experimental one-dimensional motionally narrowed spectra and the two-dimensional exchange spectrum are compatible with model calculations involving jumps of the molecules about their two-fold symmetry axis. This motion is additionally investigated by means of two-time stimulated-echo spectroscopy which allows for a determination of motional correlation functions over a wider temperature range than previously reported using carbon and deuteron NMR. On the basis of suitable second-order quadrupolar frequency distributions, sin-sin stimulated-echo amplitudes are calculated for a two-site model in the limit of vanishing evolution time and compared with experimental findings. The present study thus establishes oxygen-17 NMR as a powerful method that will be particularly useful for the study of solids and liquids devoid of nuclei governed by first-order anisotropies.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Quadrupolar nuclei; Solid-state exchange NMR; Stimulated spin echoes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry III > Chair Anorganic Chemistry III - Univ.-Prof. Dr. Jürgen Senker
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry III
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 28 Jun 2018 11:11
Last Modified: 28 Jun 2018 11:11
URI: https://eref.uni-bayreuth.de/id/eprint/44746