Calculated crystal structure of 4,4''-dinitro-3,3''- diazenofuroxan

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10089992" target="_blank" >RIV/00216208:11320/11:10089992 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Calculated crystal structure of 4,4''-dinitro-3,3''- diazenofuroxan
Original language description
Crystal structure of 4,4'-dinitro-3,3'-diazenofuroxan (DNDAF) was solved by molecular simulation methods to predict their possible crystal structure and properties. The calculated crystal structures were compared with experimentally determined crystal structure 4,4'-dinitroazofurazan (DNAF). Prediction of DNDAF crystal structure was solved by direct calculation of DNDAF crystal structure on the base of modified molecular strategies developed previously for 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12-tetraazatetracyclo [5.5.0.03,11.05.9]dodecane (TNIW). These basic properties were compared: total crystal energy for calculated DNDAF and for experimental and modified DNAF, description of space group, arrangement of individual molecules in the different crystal groups. Calculations were done with Cerius2 and Material Studio modelling environment with using modules allowing crystal structure prediction.
Czech name
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Czech description
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Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
NTREM`11 Proceedings of the 14th Seminar ?New Trends in Research of Energetic Materials?
ISBN
978-80-7395-390-4
ISSN
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e-ISSN
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Number of pages
9
Pages from-to
900-908
Publisher name
University of Pardubice, Czech Republic
Place of publication
Pardubice
Event location
Pardubice
Event date
Apr 13, 2011
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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