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Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

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Academic year: 2021

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Figure

Figure 1. (a) Crystal structure of the ITQ-4 pure silica zeolite viewed down the c-axis
Figure 2. (a and b) Experimental 29 Si MAS NMR spectra of ITQ-4 obtained at 21.1 T and MAS spinning frequencies of (a) 3000 Hz (40 scans) and (b) 670 Hz (1000 scans) with recycle delays of 8 s
Figure 4. Quality of agreement between experimental and quantum- quantum-chemical-calculated principal components of 29 Si CS tensors: (a and b) calculated with Gaussian and (c and d) calculated with CASTEP using the ITQ-4 crystal structure determined from
Figure 5. Comparisons of the various ITQ-4 structures: (a) average deviation of Si (dark gray) and O (medium gray) coordinates from those of the single-crystal XRD structure of ITQ-4
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