首页|A comprehensive collection of solid-state 31P NMR spectra of aluminophosphate zeolites

A comprehensive collection of solid-state 31P NMR spectra of aluminophosphate zeolites

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  • NSTL
  • Elsevier
Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is a valuable technique for characterizing the structural features of zeolites. In recognition of this, the International Zeolite Association's online Database of Zeolite Structures has recently been expanded to incorporate representative SSNMR spectra of zeolites. This paper reports a comprehensive collection of 73 P-31 SSNMR spectra of aluminophosphate zeolites with 31 framework types that has been added to database. The scientific literature on aluminophosphate zeolites was extensively searched for P-31 SSNMR spectra with resolution such that the number of peaks in the spectrum ideally corre-sponded with the number of P sites in the reported crystal structures. These spectra were digitized, fit with a model spectrum informed by the known crystal structure, then added to the Database of Zeolite Structures. This comprehensive collection of P-31 SSNMR spectra and crystal structures enabled an investigation of the rela-tionship between various parameters describing the geometry around the P sites and the P-31 chemical shifts. It was found the P-31 chemical shifts are best correlated to the average P-O-Al bond angles. The correlation equation presented here is based on the largest available collection of spectra with corresponding crystal structures determined from single-crystal X-ray diffraction. It is expected that this comprehensive collection of P-31 SSNMR spectra and the chemical shift-to-structure correlation equation derived from it will be of interest and utility to the zeolite research community.

Solid-state NMR spectroscopyCrystal structuresZeolitesAluminophosphateDatabaseChemical shiftsNUCLEAR-MAGNETIC-RESONANCEX-RAY-DIFFRACTIONNEGATIVE THERMAL-EXPANSIONISOTROPIC CHEMICAL-SHIFTSMOLECULAR-SIEVEMAS-NMRCRYSTAL-STRUCTUREMICROPOROUS ALUMINOPHOSPHATERIETVELD REFINEMENTFRAMEWORK TOPOLOGY

Brouwer, Darren H.、White, Alexa L.

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Redeemer Univ

2022

10.1016/j.micromeso.2022.111934

Microporous and mesoporous materials

Microporous and mesoporous materials

EISCI
ISSN：1387-1811
年,卷(期)：2022.337
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