| Abstract | A 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. |
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