Document Detail

On reasons of 29Si NMR chemical shift/structure relations for silicon oxides, nitrides, and carbides: an individual-gauge-for-localized-orbitals study.
MedLine Citation:
PMID:  9477448     Owner:  NLM     Status:  MEDLINE    
For alpha-quartz, monoclinic ZSM-5, alpha- and beta-Si3N4 and SiC-6H polytype, the silicon chemical shifts have been calculated using the IGLO (individual gauge for localized orbitals) method and models of different size in real crystal geometry. The result is a theoretical chemical shift scale, which is very similar to the corresponding experimental scale from 29Si MAS NMR experiments. It is shown that the assignment of isotropic silicon chemical shifts of crystallized solids based on theory is a method of practical applicability, also in cases where experimental methods or empirical relations fail. The two NMR spectral lines of alpha-Si3N4 are for the first time assigned to the crystallographic positions. The partition of the silicon chemical shifts into localized contributions from different parts of the model allows insight into the interactions around the resonance nucleus due to substituent and geometry variations leading to silicon chemical shifts.
R Wolff; H Jancke; R Radeglia
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Solid state nuclear magnetic resonance     Volume:  9     ISSN:  0926-2040     ISO Abbreviation:  Solid State Nucl Magn Reson     Publication Date:  1997 Dec 
Date Detail:
Created Date:  1998-03-19     Completed Date:  1998-03-19     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9306181     Medline TA:  Solid State Nucl Magn Reson     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  177-89     Citation Subset:  IM    
Federal Institute for Materials Research and Testing (BAM), Berlin-Adlershof, Germany.
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MeSH Terms
Carbon Compounds, Inorganic / chemistry*
Ceramics / chemistry*
Magnetic Resonance Spectroscopy
Silicon Compounds / chemistry*
Silicon Dioxide / chemistry*
Reg. No./Substance:
0/Carbon Compounds, Inorganic; 0/Ceramics; 0/Isotopes; 0/Silicon Compounds; 12033-89-5/silicon nitride; 409-21-2/silicon carbide; 7440-21-3/Silicon; 7631-86-9/Silicon Dioxide

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