About: A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity

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About: A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. Ambiguous relationships were found between the logarithms of detonation velocities and BDE/Etotal ratios of these nitramines. The reason of this found ambiguity mainly lies in a real conformation of the respective molecules and intermolecular force effects in real molecular crystal, which are included in neither of the two calculation methods. However, partial relationships of this type can be used for evaluation of effectiveness of the method of designing molecular structures of energetic cyclic nitramines for obtaining products with the maximum possible performance. The values of bond dissociation energies, BDE, of the weakest N?N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. Ambiguous relationships were found between the logarithms of detonation velocities and BDE/Etotal ratios of these nitramines. The reason of this found ambiguity mainly lies in a real conformation of the respective molecules and intermolecular force effects in real molecular crystal, which are included in neither of the two calculation methods. However, partial relationships of this type can be used for evaluation of effectiveness of the method of designing molecular structures of energetic cyclic nitramines for obtaining products with the maximum possible performance. (en)
Title	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity (en)
skos:prefLabel	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part III. Relationships with detonation velocity (en)
skos:notation	RIV/00216275:25310/09:00008585!RIV10-MSM-25310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	301431
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/09:00008585
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bond dissociation energy; cyclic nitramines; detonation velocity (en)
http://linked.open.../riv/klicoveSlovo	detonation velocity bond dissociation energy cyclic nitramines
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[368705DBCD49]
http://linked.open...i/riv/nazevZdroje	Journal of Energetic Materials
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	27
http://linked.open...iv/tvurceVysledku	Zeman, Svatopluk Atalar, Taner
http://linked.open...n/vavai/riv/zamer	Aimed preparation of special compounds and materials and investigation of their physical and chemical properties and supramolecular structures
issn	0737-0652
number of pages	13 (xsd:int)
http://localhost/t...ganizacniJednotka	25310

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