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

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''- diazenofuroxan

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

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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Počet stran výsledku

9

Strana od-do

900-908

Název nakladatele

University of Pardubice, Czech Republic

Místo vydání

Pardubice

Místo konání akce

Pardubice

Datum konání akce

13. 4. 2011

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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