The effect of the presence of Al− O− Si− O− Al and Al− O− Si− O− Si− O− Al sequences in
the ZSM-5 zeolite framework on the local geometry of AlO4− tetrahedra and the 27Al NMR
parameters was investigated employing 27Al 3Q MAS NMR spectroscopy and DFT/MM
calculations. The presence of an Al atom as a next-nearest (Al− O− Si− O− Al) and next-next-
nearest (Al− O− Si− O− Si− O− Al) neighbor can significantly affect both the local geometry of
AlO4− tetrahedra as well as 27Al NMR isotropic chemical shift (up to 4 ppm). There is no …

… A Combined High-Resolution ²⁷Al NMR and DFT/MM Study | CiNii
Research … Effect of Al−Si−Al and Al−Si−Si−Al Pairs in the ZSM-5 Zeolite Framework on
the ²⁷Al NMR Spectra. A Combined High-Resolution ²⁷Al NMR
and DFT/MM Study …