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Aluminum Siting in Silicon‐Rich Zeolite Frameworks: A Combined High‐Resolution 27 Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM‐5
Author(s) -
Sklenak Stepan,
Dědeček Jiří,
Li Chengbin,
Wichterlová Blanka,
Gábová Vendula,
Sierka Marek,
Sauer Joachim
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200702628
Subject(s) - spectroscopy , zeolite , nuclear magnetic resonance spectroscopy , molecular mechanics , silicon , aluminium , high resolution , zsm 5 , chemistry , crystallography , materials science , computational chemistry , physics , molecular dynamics , stereochemistry , quantum mechanics , organic chemistry , catalysis , geology , remote sensing
Finding Al : The distribution of catalytically active sites over crystallographic positions in zeolites is not random but controlled by synthesis. For differently synthesized ZSM‐5 samples, distinct 27 Al resonances have been identified by NMR spectroscopy. Shift calculations by DFT show that the observed resonances belong to Al in different crystallographic sites (see picture).