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| 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)
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| 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)
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| 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)
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| skos:notation
| - RIV/00216275:25310/07:00006196!RIV08-MSM-25310___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/00216275:25310/07:00006196
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - bond disproportionation energies; nitramines; detonation velocity; heat of detonation; , split off nitro groups; , initiation (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/mistoVydani
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| http://linked.open...i/riv/nazevZdroje
| - Proceedings of the 10th conference New Trends in Research of Energetic Materials
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...iv/tvurceVysledku
| - Friedl, Zdeněk
- Zeman, Svatopluk
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| http://linked.open...n/vavai/riv/zamer
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| number of pages
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| http://purl.org/ne...btex#hasPublisher
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| https://schema.org/isbn
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| http://localhost/t...ganizacniJednotka
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