Combined ab initio computational and solid-state 17O MAS NMR studies of crystalline P2O5

Brian R. Cherry, Todd M. Alam, Carol Click, Richard K. Brow, Zhehong Gan

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)4894-4903
Number of pages10
JournalJournal of Physical Chemistry B
Issue number21
StatePublished - May 29 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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