About: Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach     Goto   Sponge   NotDistinct   Permalink

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  • The homolytic dissociation of N?NO2 bond represents the primary fission process of nitramines under thermal, impact, shock and electric spark initiation stimuli. The N?NO2 bond fission is mostly characterized by homolytic bond dissociation energies BDE(N?NO2). The theoretical calculations of BDE energies are substantially influenced from inadequate treatment of electron correlation. Recently the alternative method was suggested to overcome this substantial drawback ? the bond separation approach described by an isodesmic reaction RN?NO2 + SN-H RN?H + SN-NO2 where SN-NO2 is a standard nitramine (NPI). This type of virtual symmetrical chemical equilibria, characterized as bond disproportionation reactions, inherently cancel the electron correlation effects accompanying homolytic bond dissociation. The bond disproportionation energies DISP(N-NO2) and bond dissociation energies BDE(N?NO2) were evaluated for 20 nitramines at ab initio DFT B3LYP/6-311+G(d,p) level and correlated with their detonation ve
  • The homolytic dissociation of N?NO2 bond represents the primary fission process of nitramines under thermal, impact, shock and electric spark initiation stimuli. The N?NO2 bond fission is mostly characterized by homolytic bond dissociation energies BDE(N?NO2). The theoretical calculations of BDE energies are substantially influenced from inadequate treatment of electron correlation. Recently the alternative method was suggested to overcome this substantial drawback ? the bond separation approach described by an isodesmic reaction RN?NO2 + SN-H RN?H + SN-NO2 where SN-NO2 is a standard nitramine (NPI). This type of virtual symmetrical chemical equilibria, characterized as bond disproportionation reactions, inherently cancel the electron correlation effects accompanying homolytic bond dissociation. The bond disproportionation energies DISP(N-NO2) and bond dissociation energies BDE(N?NO2) were evaluated for 20 nitramines at ab initio DFT B3LYP/6-311+G(d,p) level and correlated with their detonation ve (en)
  • Homolytická disociace of N?NO2 vazby je primárním štěpením nitraminů v iniciaci teplem, nárazem, šokem a elektrickou jiskrou. Tato disociace je nejčastěji charakterizována homolytickou vazebnou disociační energií BDE(N?NO2). Teoretický výpočet of BDE hodnot je podstatně ovliněn nedostatečným ošetřením elektronové korelace. Nedávno byla navržena alternativní metoda pro překonání tohoto nedostatku ? přistup separace vazby je popsán isodesmickou reakcí RN?NO2 + SN-H RN?H + SN-NO2, kde SN-NO2 je standardní nitramin (NPI). Tento typ virtuální symetrické chemické rovnováhy, charakterizované jako vazebné disproporciační reakce, neodmyslitelně vyruší elektronový korelační efekt související s homolytickou disociací vazby (cs)
Title
  • Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach
  • Reaktivita N-NO2 vazeb v nitraminech: přístup přes disociaci vazby a disproporcionaci vazby (cs)
  • Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach (en)
skos:prefLabel
  • Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach
  • Reaktivita N-NO2 vazeb v nitraminech: přístup přes disociaci vazby a disproporcionaci vazby (cs)
  • Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach (en)
skos:notation
  • RIV/00216275:25310/07:00006460!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany
  • 410-417
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(MSM0021627501)
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 446497
http://linked.open...ai/riv/idVysledku
  • RIV/00216275:25310/07:00006460
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • bond dissociation energy bond disproportionation energy; nitramines; detonation velocity; split off nitro groups, initiation (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...ontrolniKodProRIV
  • [F143CD1CEFFA]
http://linked.open...i/riv/mistoVydani
  • Beijing
http://linked.open...i/riv/nazevZdroje
  • Theory & Practice of Energetic Materials
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...iv/tvurceVysledku
  • Friedl, Zdeněk
  • Zeman, Svatopluk
http://linked.open...n/vavai/riv/zamer
number of pages
http://purl.org/ne...btex#hasPublisher
  • Science Press
https://schema.org/isbn
  • 978-7-03-020254-3
http://localhost/t...ganizacniJednotka
  • 25310
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