Ab initio predictions of zeolite structures and 29Si NMR chemical shifts

被引：43

作者：

Bussemer, B ^{[1
]}

Schroder, KP ^{[1
]}

Sauer, J ^{[1
]}

机构：

[1] Humboldt Univ, Max Planck Gesell, Arbeitsgruppe Quantenchem, D-10117 Berlin, Germany

来源：

SOLID STATE NUCLEAR MAGNETIC RESONANCE | 1997年 / 9卷 / 2-4期

关键词：

Si-29 NMR chemical shift; ab initio calculations; zeolites; alpha-quartz;

D O I：

10.1016/S0926-2040(97)00055-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Si-29 NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed Si-29 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 Si-29 NMR spectra. (C) 1997 Elsevier Science B.V.

引用

页码：155 / 164

页数：10

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