About: A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity

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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. The relationships found between the BDE values and logarithms of impact sensitivity of these nitramines, expressed as drop energy, Edr, are not unambiguous. Replacement of these BDE values by the BDE/Etotal ratio has not resulted in any simplification of the said relationships, but their quality improved, particularly with application of the UB3LYP/6-31+G* // PM3 (UHF) method. The reason of ambiguity of the relationships found mainly lies in real conformation of the respective molecules and intermolecular force effects in real molecular crystal, which are included in neither of the two calculation methods. 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. The relationships found between the BDE values and logarithms of impact sensitivity of these nitramines, expressed as drop energy, Edr, are not unambiguous. Replacement of these BDE values by the BDE/Etotal ratio has not resulted in any simplification of the said relationships, but their quality improved, particularly with application of the UB3LYP/6-31+G* // PM3 (UHF) method. The reason of ambiguity of the relationships found mainly lies in real conformation of the respective molecules and intermolecular force effects in real molecular crystal, which are included in neither of the two calculation methods. (en)
Title	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity (en)
skos:prefLabel	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity (en)
skos:notation	RIV/00216275:25310/09:00008584!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 Jungová, Marcela
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	301430
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/09:00008584
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bond dissociation energy; cyclic nitramines; impact sensitivity (en)
http://linked.open.../riv/klicoveSlovo	impact sensitivity bond dissociation energy cyclic nitramines
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6354F5C3CEE5]
http://linked.open...i/riv/nazevZdroje	Journal of Energetic Materials
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	27
http://linked.open...iv/tvurceVysledku	Zeman, Svatopluk Jungová, Marcela 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	17 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity A new view of relationships of the N-N bond dissociation energies of cyclic nitramines. Part II. Relationships with impact sensitivity

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