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

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Author(s)

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

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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 P-31 and Al-27 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. (C) 2009 Elsevier Masson SAS. All rights reserved.

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Original languageEnglish
Pages (from-to)1001-1006
Number of pages6
JournalSolid State Sciences
Volume11
Issue number5
DOIs
Publication statusPublished - May 2009

    Research areas

  • Solid-state NMR, Microporous materials, AlPO-15, First-principles calculations, MQMAS, Diffraction, METAL-ORGANIC FRAMEWORK, RAY CHARGE-DENSITY, NUCLEAR-MAGNETIC-RESONANCE, QUADRUPOLAR NUCLEI, CRYSTAL-STRUCTURE, 16 K, RESOLUTION, ZEOLITE, ANGLE, SPECTRA

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