Ashbrook, Sharon E., Cutajar, Marica, Pickard, Chris J., Walton, Richard I. and Wimperis, Stephen. (2008) Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14 : a combined study by first-principles calculations and high- resolution Al-27-P-31 MAS NMR correlation. Physical Chemistry Chemical Physics, Vol.10 (No.37). pp. 5754-5764. ISSN 1463-9076

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Abstract

The high-resolution Al-27 and P-31 NMR spectra of two as-synthesized forms of the microporous aluminophosphate AlPO-14 and the corresponding calcined -dehydrated form were assigned using both "first-principles'' calculations of NMR parameters (GIPAW, as implemented in NMR-CASTEP) and a Al-27-P-31 heteronuclear correlation NMR experiment (MQ-J-HETCOR) that exploits Al-27 multiple-quantum coherences and J couplings to identify Al-O-P linkages. NMR parameters calculated from published AlPO-14 crystal structures, which are derived from powder X-ray diffraction (XRD) data, are in poor agreement with experiment and it was necessary to optimize the structure geometry using energy minimization before satisfactory agreement was obtained. Comparison of simulated powder XRD patterns from the experimental and the energy-minimized structures shows that the changes in relative atomic positions in the optimized structure are relatively small and yield only minor adjustments in the Bragg peak intensities. These results indicate that a combination of NMR spectroscopy and first-principles calculation of NMR parameters may soon be considered a generally useful step in the refinement of the structures of microporous materials derived from powder diffraction data.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH):	Phosphates, Porous materials -- Structure, Nuclear magnetic resonance, X-rays -- Diffraction, Nuclear magnetic resonance spectroscopy
Journal or Publication Title:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date:	2008
Volume:	Vol.10
Number:	No.37
Number of Pages:	11
Page Range:	pp. 5754-5764
Identification Number:	10.1039/b805681a
Status:	Peer Reviewed
Publication Status:	Published
Funder:	Royal Society (Great Britain), Research Councils UK (RCUK), Engineering and Physical Sciences Research Council (EPSRC)
Grant number:	GR/S96579 (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/29324

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