13C chemical shielding tensor orientations in a phosphoenolpyruvate moiety from 13C rotational-resonance MAS NMR lineshapes |
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| Affiliation: | 1. Key Laboratory of Shale Gas and Geoengineering, Institute of Geology and Geophysics, Chinese Academy of Sciences, No. 19, Beitucheng Western Road, Cha…, Beijing 100029, China;2. State Power Investment Corporation Research Institute, Beijing 102209, China;3. Institute of Earth Science, Chinese Academy of Sciences, Beijing 100029, China;4. Institute of Earthquake Forecasting, China Earthquake Administration, 100036, China;5. Key Laboratory of Renewable Energy, Chinese Academy of Sciences, Guangzhou 510640, China |
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| Abstract: | The absolute orientations of the three 13C chemical shielding tensors in the phosphoenolpyruvate (PEP) moiety in a PEP-model compound with known crystal structure are reported. The study uses a fully 13C-enriched polycrystalline sample of triammonium phosphoenolpyruvate monohydrate, (NH4)3(PEP)⋅H2O, and 13C MAS NMR experiments fulfilling various different 13C rotational-resonance conditions. The absolute 13C chemical shielding tensor orientations are derived by iterative fitting, employing numerically exact simulations, of various rotational-resonance 13C MAS NMR lineshapes of the three-13C-spin system in fully 13C-enriched (NH4)3(PEP)⋅H2O. The implications of the results of this study for future, biochemically oriented solid-state NMR studies on the PEP moiety are outlined. |
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