Title

Combined Ab Initio Computational and Solid-state ¹⁷O MAS NMR Studies of Crystalline P₂O₅

Abstract

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.

Department(s)

Materials Science and Engineering

Sponsor(s)

United States. Department of Energy

Keywords and Phrases

Electrical Field Gradient; Polymorphs

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2003 American Chemical Society (ACS), All rights reserved.


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