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• W2316660611 abstract "The assignment of high-field (18.8 T) (17)O MAS and 3QMAS spectra has been completed by use of first-principles calculations for three crystalline sodium phosphates, Na 3P 3O 9, Na 5P 3O 10, and Na 4P 2O 7. In Na 3P 3O 9, the calculated parameters, quadrupolar constant ( C Q), quadrupolar asymmetry (eta Q), and the isotropic chemical shift (delta cs) correspond to those deduced experimentally, and the calculation is mandatory to achieve a complete assignment. For the sodium tripolyphosphate Na 5P 3O 10, the situation is more complex because of the free rotation of the end-chain phosphate groups. The assignment obtained with ab initio calculations can however be confirmed by the (17)O{ (31)P} MAS-J-HMQC spectrum. Na 4P 2O 7 (17)O MAS and 3QMAS spectra show a complex pattern in agreement with the computed NMR parameters, which indicate that all of the oxygens exhibit very similar values. These results are related to structural data to better understand the influence of the oxygen environment on the NMR parameters. The findings are used to interpret those results observed on a binary sodium phosphate glass." @default.
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• W2316660611 date "2008-07-22" @default.
• W2316660611 modified "2023-10-16" @default.
• W2316660611 title "¹⁷O Solid-State NMR and First-Principles Calculations of Sodium Trimetaphosphate (Na₃P₃O₉), Tripolyphosphate (Na₅P₃O₁₀), and Pyrophosphate (Na₄P₂O₇)" @default.
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• W2316660611 doi "https://doi.org/10.1021/ic800637p" @default.
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• W2316660611 hasPublicationYear "2008" @default.
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