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

doi:10.1021/jp0272670

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 journal › Article › peer-review

26 Scopus citations

Abstract

Ab initio calculations of the ¹⁷O electrical field gradient (EFG) tensor quadrupolar coupling constant (C_Q) and asymmetry parameter (η_Q), along with the ¹⁷O NMR isotropic chemical shift (δ_iSO) 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 language	English (US)
Pages (from-to)	4894-4903
Number of pages	10
Journal	Journal of Physical Chemistry B
Volume	107
Issue number	21
DOIs	https://doi.org/10.1021/jp0272670
State	Published - May 29 2003
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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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.",

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T1 - Combined ab initio computational and solid-state 17O MAS NMR studies of crystalline P2O5

AU - Cherry, Brian R.

AU - Alam, Todd M.

AU - Click, Carol

AU - Brow, Richard K.

AU - Gan, Zhehong

PY - 2003/5/29

Y1 - 2003/5/29

N2 - 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.

AB - 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.

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

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