Multinuclear solid-state nuclear magnetic resonance and density functional theory characterization of interaction tensors in taurine

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DOIResolve DOI: http://doi.org/10.1021/jp210844t
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TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
1520-5215
Volume116
Issue3
Pages10081014
AbstractA variety of experimental solid-state nuclear magnetic resonance (NMR) techniques has been used to characterize each of the elements in 2-aminoethane sulfonic acid (taurine). A combination of 15N cross-polarization magic angle spinning (CPMAS), 14N ultrawideline, and 14N overtone experiments enabled a determination of the relative orientation of the nitrogen electric field gradient and chemical shift tensors. 17O spectra recorded from an isotopically enriched taurine sample at multiple magnetic fields allowed the three nonequivalent oxygen sites to be distinguished, and NMR parameters calculated from a neutron diffraction structure using density functional theory allowed the assignment of the 17O parameters to the correct crystallographic sites. This is the first time that a complete set of 17O NMR tensors are reported for a sulfonate group. In combination with 1H and 13C MAS spectra, as well as a previously reported 33S NMR study, this provides a very broad set of NMR data for this relatively simple organic molecule, making it a potentially useful structure on which to test DFT calculation methods (particularly for the quadrupolar nuclei 14N, 17O, and 33S) or NMR crystallography approaches.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number21268883
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Record identifierf10c8850-1ad3-4166-add0-fc686374fe0a
Record created2013-11-21
Record modified2016-05-09
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