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

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of the 14th Seminar New Trends of Research of Energetic Materials

ISBN

978-80-7395-390-4

ISSN

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e-ISSN

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Počet stran výsledku

9

Strana od-do

900-908

Název nakladatele

Univerzita Pardubice

Místo vydání

Pardubice

Místo konání akce

Pardubice

Datum konání akce

13. 4. 2011

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

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