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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F07%3A00006196%21RIV08-MSM-25310___
rdf:type
skos:Concept n18:Vysledek
dcterms: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. 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.
dcterms:title
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 Isodesmické interakční energie jako míra pevnosti N-NO2 vazby v nitraminech
skos:prefLabel
Isodesmické interakční energie jako míra pevnosti N-NO2 vazby v nitraminech 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
skos:notation
RIV/00216275:25310/07:00006196!RIV08-MSM-25310___
n3:strany
424-435
n3:aktivita
n11:Z
n3:aktivity
Z(MSM0021627501)
n3:dodaniDat
n10:2008
n3:domaciTvurceVysledku
n17:3859908
n3:druhVysledku
n4:D
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
427624
n3:idVysledku
RIV/00216275:25310/07:00006196
n3:jazykVysledku
n7:eng
n3:klicovaSlova
bond disproportionation energies; nitramines; detonation velocity; heat of detonation; , split off nitro groups; , initiation
n3:klicoveSlovo
n12:nitramines n12:detonation%20velocity n12:initiation n12:heat%20of%20detonation n12:%20 n12:split%20off%20nitro%20groups n12:bond%20disproportionation%20energies
n3:kontrolniKodProRIV
[A1623FF058F5]
n3:mistoVydani
Pardubice
n3:nazevZdroje
Proceedings of the 10th conference New Trends in Research of Energetic Materials
n3:obor
n6:CC
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n10:2007
n3:tvurceVysledku
Zeman, Svatopluk Friedl, Zdeněk
n3:zamer
n16:MSM0021627501
s:numberOfPages
12
n15:hasPublisher
Univerzita Pardubice
n20:isbn
978-80-7194-949-7
n9:organizacniJednotka
25310