Combined Ab Initio Computational and Solid-state ¹⁷O MAS NMR Studies of Crystalline P₂O₅
Ab initio calculations of the 17O electrical field gradient (EFG) tensor quadrupolar coupling constant (CQ) and asymmetry parameter (ηQ), along with the 17O NMR isotropic chemical shift (δiso) for the three crystalline polymorphs of P2O5 are presented. These computational results are compared with experimental values for crystalline h-P2O5 (hexagonal-form) obtained using a combination of solid-state 17O magic angle spinning (MAS) NMR at three different magnetic field strengths (9.4, 14.1, and 19.6 T), two-dimensional (2D) multiple-quantum (MQ)MAS NMR, and 2D satellite-transition (ST)MAS NMR experiments. In addition ab initio studies of the model H4P2O7 cluster allowed empirical correlations between the bridging oxygen EFG parameters and the P−O−P bond angle to be developed.
B. R. Cherry et al., "Combined Ab Initio Computational and Solid-state ¹⁷O MAS NMR Studies of Crystalline P₂O₅," Journal of Physical Chemistry B, American Chemical Society (ACS), May 2003.
The definitive version is available at https://doi.org/10.1021/jp0272670
Materials Science and Engineering
United States. Department of Energy
Keywords and Phrases
Electrical Field Gradient; Polymorphs
International Standard Serial Number (ISSN)
Article - Journal
© 2003 American Chemical Society (ACS), All rights reserved.