Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

Peter J. Byrne; John E. Warren; Russell E. Morris; Sharon E. Ashbrook

doi:10.1016/j.solidstatesciences.2009.02.002

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

Peter J. Byrne, John E. Warren, Russell E. Morris, Sharon E. Ashbrook

Research output: Contribution to journal › Article › peer-review

Abstract

A multi-technique investigation involving X-ray diffraction, solid-state NMR and first-principle calculations was carried out on the aluminophosphate material AlPO4-15. A synchrotron X-ray single-crystal diffraction study was carried out on the same sample as that used in solid-state NMR studies. The model from the single crystal study, together with a model from a literature high resolution study of the same material, was used as starting points for the first-principles calculations of the NMR parameters. This enabled the 31P and 27Al NMR spectra to be unambiguously assigned and all the NMR parameters calculated agreed well with the experimental spectra even without relaxing the X-ray derived structural models. © 2009 Elsevier Masson SAS. All rights reserved.

Original language	English
Pages (from-to)	1001-1006
Number of pages	5
Journal	Solid State Sciences
Volume	11
Issue number	5
DOIs	https://doi.org/10.1016/j.solidstatesciences.2009.02.002
Publication status	Published - May 2009

Keywords

AlPO-15
Diffraction
First-principles calculations
Microporous materials
MQMAS
Solid-state NMR

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10.1016/j.solidstatesciences.2009.02.002

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title = "Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations",

abstract = "A multi-technique investigation involving X-ray diffraction, solid-state NMR and first-principle calculations was carried out on the aluminophosphate material AlPO4-15. A synchrotron X-ray single-crystal diffraction study was carried out on the same sample as that used in solid-state NMR studies. The model from the single crystal study, together with a model from a literature high resolution study of the same material, was used as starting points for the first-principles calculations of the NMR parameters. This enabled the 31P and 27Al NMR spectra to be unambiguously assigned and all the NMR parameters calculated agreed well with the experimental spectra even without relaxing the X-ray derived structural models. {\textcopyright} 2009 Elsevier Masson SAS. All rights reserved.",

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AU - Warren, John E.

AU - Morris, Russell E.

AU - Ashbrook, Sharon E.

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AB - A multi-technique investigation involving X-ray diffraction, solid-state NMR and first-principle calculations was carried out on the aluminophosphate material AlPO4-15. A synchrotron X-ray single-crystal diffraction study was carried out on the same sample as that used in solid-state NMR studies. The model from the single crystal study, together with a model from a literature high resolution study of the same material, was used as starting points for the first-principles calculations of the NMR parameters. This enabled the 31P and 27Al NMR spectra to be unambiguously assigned and all the NMR parameters calculated agreed well with the experimental spectra even without relaxing the X-ray derived structural models. © 2009 Elsevier Masson SAS. All rights reserved.

KW - AlPO-15

KW - Diffraction

KW - First-principles calculations

KW - Microporous materials

KW - MQMAS

KW - Solid-state NMR

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DO - 10.1016/j.solidstatesciences.2009.02.002

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EP - 1006

JO - Solid State Sciences

JF - Solid State Sciences

IS - 5

ER -

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

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Keywords

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