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Updated: Aug 16, 2026

Synthesis of Zeolites Using the ADOR (Assembly-Disassembly-Organization-Reassembly) Route
Published on: April 3, 2016
Ab initio predictions of zeolite structures and 29Si NMR chemical shifts
B Bussemer1, K P Schröder, J Sauer
1Max-Planck-Gesellschaft, Arbeitsgruppe Quantenchemie an der Humboldt-Universität, Berlin, Germany.
Abstract:
A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of alpha-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed 29Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated 29Si NMR spectra.
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