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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F11%3A39892509" target="_blank" >RIV/00216275:25310/11:39892509 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Calculated crystal structure of 4,4'-dinitro-3,3'-diazenofuroxane
Original language description
Crystal structure of 4,4'-dinitro-3,3'-diazenofuroxane (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'-dinitro-azofurazane (DNAF). Prediction of DNDAF crystal structure was solved by direct calculation of its crystal structure on the basis of modified molecular strategies developed previously for 4,8,10,12-tetranitro-2,6-dioxa-4,8,10,12- tetraaza tetracyclo [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 differentcrystal groups. Calculations were done with Cerius 2 and Material Studio modeling environment with using modules allowing crystal structure prediction.
Czech name
—
Czech description
—

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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

Similar results(10)