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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F07%3A00006460%21RIV08-MSM-25310___
rdf:type
skos:Concept n16:Vysledek
dcterms:description
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 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
dcterms:title
Reaktivita N-NO2 vazeb v nitraminech: přístup přes disociaci vazby a disproporcionaci vazby Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach
skos:prefLabel
Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach 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
skos:notation
RIV/00216275:25310/07:00006460!RIV08-MSM-25310___
n3:strany
410-417
n3:aktivita
n12:Z
n3:aktivity
Z(MSM0021627501)
n3:dodaniDat
n10:2008
n3:domaciTvurceVysledku
n17:3859908
n3:druhVysledku
n6:D
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
446497
n3:idVysledku
RIV/00216275:25310/07:00006460
n3:jazykVysledku
n4:eng
n3:klicovaSlova
bond dissociation energy bond disproportionation energy; nitramines; detonation velocity; split off nitro groups, initiation
n3:klicoveSlovo
n8:bond%20dissociation%20energy%20bond%20disproportionation%20energy n8:nitramines n8:initiation n8:split%20off%20nitro%20groups n8:detonation%20velocity
n3:kontrolniKodProRIV
[F143CD1CEFFA]
n3:mistoVydani
Beijing
n3:nazevZdroje
Theory & Practice of Energetic Materials
n3:obor
n19:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n10:2007
n3:tvurceVysledku
Friedl, Zdeněk Zeman, Svatopluk
n3:zamer
n15:MSM0021627501
s:numberOfPages
8
n20:hasPublisher
Science Press
n18:isbn
978-7-03-020254-3
n9:organizacniJednotka
25310