title: 17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7).
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.
authors.affiliation: UCCS-Unite de Catalyse et Chimie du Solide, UMR CNRS, 8181, Ecole Nationale Superieure de Chimie de Lille, Universite des Sciences et Technologies de Lille, BP 108, 59652 Villeneuve d'Ascq Cedex, France.
authors.forename: Filipe
authors.initials: F
authors.lastname: Vasconcelos
authors.forename: Sylvain
authors.initials: S
authors.lastname: Cristol
authors.forename: Jean-Francois
authors.initials: JF
authors.lastname: Paul
authors.forename: Grégory
authors.initials: G
authors.lastname: Tricot
authors.forename: Jean-Paul
authors.initials: JP
authors.lastname: Amoureux
authors.forename: Lionel
authors.initials: L
authors.lastname: Montagne
authors.forename: Francesco
authors.initials: F
authors.lastname: Mauri
authors.forename: Laurent
authors.initials: L
authors.lastname: Delevoye