About: Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The disproportionation energies of N-NO2 bond fission DISP(N-NO2) were evaluated at DFT B3LYP/6-311+G(d,p) level for isodesmic reaction RN-NO2 + PI = RN-H + NPI where PI means piperidine and NPI 1-nitropiperidine. DISP energies were correlated with their main detonation parameters (detonation velocities D and heats of detonation Qreal) in the sense of modified Evans-Polanyi-Semenov equation. It has been found that only those DISP energies enter the correlation which correspond to the primary split off nitro groups. That means that these theoretical in silico calculated energies are relatively easily accessible quantities which can be used for specification of reaction centers in the molecules of energetic materials in initiation and development of their detonation. The disproportionation energies of N-NO2 bond fission DISP(N-NO2) were evaluated at DFT B3LYP/6-311+G(d,p) level for isodesmic reaction RN-NO2 + PI = RN-H + NPI where PI means piperidine and NPI 1-nitropiperidine. DISP energies were correlated with their main detonation parameters (detonation velocities D and heats of detonation Qreal) in the sense of modified Evans-Polanyi-Semenov equation. It has been found that only those DISP energies enter the correlation which correspond to the primary split off nitro groups. That means that these theoretical in silico calculated energies are relatively easily accessible quantities which can be used for specification of reaction centers in the molecules of energetic materials in initiation and development of their detonation. (en) Dispropocionační energie štěpení N-NO2 vazby DISP(N-NO2) byla vyhodnocena pomocí at DFT B3LYP/6-311+G(d,p) hladiny pro isodesmickou reakci RN-NO2 + PI = RN-H + NPI kde PI značí piperidin a NPI 1-nitropiperidin DISP energie byly uvedeny do vztahu s hlavními parametry detonace(detonační rychlostí D a výbuchovým teplem Qreal) ve smyslu modifikované Evans-Polanyi-Semonovovy rovnice. Bylo nalezeno že do vztahu vcházejí jen ty DISP energie, které korespondují primárně se odštěpující nitroskupině. To znamená, tyto teoreticky vypočítané energie jsou relativně snadno dostupné hodnoty, které mohou být použity pro specifikaci reakčních center v molekulách energetických materiálů v iniciaci a rozvoji jejich detonace. (cs)
Title	Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines Isodesmické interakční energie jako míra pevnosti N-NO2 vazby v nitraminech (cs) Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines (en)
skos:prefLabel	Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines Isodesmické interakční energie jako míra pevnosti N-NO2 vazby v nitraminech (cs) Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines (en)
skos:notation	RIV/00216275:25310/07:00006196!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany	424-435
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
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	427624
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/07:00006196
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bond disproportionation energies; nitramines; detonation velocity; heat of detonation; , split off nitro groups; , initiation (en)
http://linked.open.../riv/klicoveSlovo	detonation velocity initiation nitramines bond disproportionation energies heat of detonation split off nitro groups
http://linked.open...ontrolniKodProRIV	[A1623FF058F5]
http://linked.open...i/riv/mistoVydani	Pardubice
http://linked.open...i/riv/nazevZdroje	Proceedings of the 10th conference New Trends in Research of Energetic Materials
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2007
http://linked.open...iv/tvurceVysledku	Friedl, Zdeněk Zeman, Svatopluk
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
number of pages	12 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Univerzita Pardubice
https://schema.org/isbn	978-80-7194-949-7
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines Isodesmic Interaction Eenergies as a Measure of N-NO2 Bond Strength in Nnitramines

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