Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine

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• 作者：Luke A. O鈥橠ell ; Christopher I. Ratcliffe ; Xianqi Kong ; Gang Wu
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：January 26, 2012
• 年：2012
• 卷：116
• 期：3
• 页码：1008-1014
• 全文大小：327K
• 年卷期：v.116,no.3(January 26, 2012)
• ISSN：1520-5215

文摘

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.