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29Si NMR Chemical Shift Tensor and Electronic Structure of 7-Silanorbornadienes

✍ Scribed by Claudia Gerdes; Julia Schuppan; Arnd-Rüdiger Grimmer; Michael Bolte; Wolfgang Saak; Detlev Haase; Thomas Müller

Book ID
107677855
Publisher
Springer Netherlands
Year
2010
Tongue
English
Weight
338 KB
Volume
2
Category
Article
ISSN
1876-990X

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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).