Database of Zeolite Structures
 
Framework Type AEN
31P MAS NMR spectrum of as-made AlPO-53(A) (with methylamine template)


Note: Toggle plots by clicking on the legend

Peak
T site
Q-type
Chemical Shift
Relative
Peak Width
Peak Shape
Assigment
(topological)
(ppm)
Peak Area
(ppm)
(x)L (1-x)G
P2/P3
T1/T1
Q4(4Al)
-28.05
1.000
1.66
0.363
P3/P2
T1/T1
Q4(4Al)
-27.69
1.000
1.66
0.363
P1/P4
T3/T3
Q4(4Al)
-25.18
1.000
1.66
0.363
P4/P1
T3/T3
Q4(4Al)
-24.48
1.000
1.66
0.363
P5
T2
Q4(4Al)
-16.86
1.000
1.35
0.363
P6
T2
Q4(4Al)
-14.73
1.000
1.48
0.363


References
Spectrum

  Authors: Ashbrook, S.E., Cutajar, M., Griffin, J.M., Lethbridge, Z.A., Walton, R.I., Wimperis, S.
  Title: Transformation of AlPO-53 to JDF-2: reversible dehydration of a templated aluminophosphate studied by MAS NMR and diffraction
  Reference: Journal of Physical Chemistry C, 113, 10780-10789 (2009)
  Figure: Figure 5d  

Peak Assignment

  Authors: Ashbrook, S.E., Cutajar, M., Griffin, J.M., Lethbridge, Z.A., Walton, R.I., Wimperis, S.
  Title: Transformation of AlPO-53 to JDF-2: reversible dehydration of a templated aluminophosphate studied by MAS NMR and diffraction
  Reference: Journal of Physical Chemistry C, 113, 10780-10789 (2009)
  Method: quantum chemical calculations
  Figure: Table 1  

Crystal Structure

  Authors: Kirchner, R.M., Grosse-Kunstleve, R.W., Pluth, J.J., Wilson, S.T., Broach, R.W. and Smith, J.V.
  Title: The structures of as-synthesized AlPO4-53(A), calcined dehydrated AlPO4-53(B), and AlPO4-53(C), a new phase determined by the FOCUS method
  Reference: Microporous Mesoporous Mat., 39, 319-332 (2000)

Digitization and Modeling of Spectrum

  To reference this collection of solid-state NMR spectra, we suggest:
  Authors: Brouwer, D.H. and White, A.L.
  Title: A comprehensive collection of solid-state 31P NMR spectra of aluminophosphate zeolites.
  Reference: Microporous Mesoporous Mat., 337, 111934 (2022)
Spectrum information

  Obs. freq. 161.9 MHz (Field = 9.4 Tesla)
  Pulse sequence single pulse
  MAS frequency 10 kHz
  Spectrum Digitized and processed by Brouwer Lab, Redeemer University
  Data processing Spectrum digitized with WebPlotDigitizer and deconvoluted with Mathematica notebook
 
  CommentPeak assignments based on plane-wave DFT calculations using energy minimized structure

Chemical Formula

  [Al - P - O]-AEN

Downloads

  Download digitized spectrum in JCAMP-DX format
(This file includes also the data listed on this page)
  Download all lines from the above plot in .csv format
(This file contains only the plotted data)

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