Document Detail

Predicted crystal structures of tetramethylsilane and tetramethylgermane and an experimental low-temperature structure of tetramethylsilane.
MedLine Citation:
PMID:  20305357     Owner:  NLM     Status:  PubMed-not-MEDLINE    
No crystal structure at ambient pressure is known for tetramethylsilane, Si(CH(3))(4), which is used as a standard in NMR spectroscopy. Possible crystal structures were predicted by global lattice-energy minimizations using force-field methods. The lowest-energy structure corresponds to the high-pressure room-temperature phase (Pa3, Z = 8). Low-temperature crystallization at 100 K resulted in a single crystal, and its crystal structure has been determined. The structure corresponds to the predicted structure with the second lowest energy rank. In X-ray powder analyses this is the only observed phase between 80 and 159 K. For tetramethylgermane, Ge(CH(3))(4), no experimental crystal structure is known. Global lattice-energy minimizations resulted in 47 possible crystal structures within an energy range of 5 kJ mol(-1). The lowest-energy structure was found in Pa3, Z = 8.
Alexandra K Wolf; J?rgen Glinnemann; Lothar Fink; Edith Alig; Michael Bolte; Martin U Schmidt
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Publication Detail:
Type:  Journal Article     Date:  2010-03-16
Journal Detail:
Title:  Acta crystallographica. Section B, Structural science     Volume:  66     ISSN:  1600-5740     ISO Abbreviation:  Acta Crystallogr., B     Publication Date:  2010 Apr 
Date Detail:
Created Date:  2010-03-22     Completed Date:  2010-04-23     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8403252     Medline TA:  Acta Crystallogr B     Country:  England    
Other Details:
Languages:  eng     Pagination:  229-36     Citation Subset:  -    
Goethe University, Institute of Inorganic and Analytical Chemistry, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.
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