"1"^^ . . "Friedl, Zden\u011Bk" . "Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach"@en . . "RIV/00216275:25310/07:00006460!RIV08-MSM-25310___" . "Homolytick\u00E1 disociace of N?NO2 vazby je prim\u00E1rn\u00EDm \u0161t\u011Bpen\u00EDm nitramin\u016F v iniciaci teplem, n\u00E1razem, \u0161okem a elektrickou jiskrou. Tato disociace je nej\u010Dast\u011Bji charakterizov\u00E1na homolytickou vazebnou disocia\u010Dn\u00ED energi\u00ED BDE(N?NO2). Teoretick\u00FD v\u00FDpo\u010Det of BDE hodnot je podstatn\u011B ovlin\u011Bn nedostate\u010Dn\u00FDm o\u0161et\u0159en\u00EDm elektronov\u00E9 korelace. Ned\u00E1vno byla navr\u017Eena alternativn\u00ED metoda pro p\u0159ekon\u00E1n\u00ED tohoto nedostatku ? p\u0159istup separace vazby je pops\u00E1n isodesmickou reakc\u00ED RN?NO2 + SN-H RN?H + SN-NO2, kde SN-NO2 je standardn\u00ED nitramin (NPI). Tento typ virtu\u00E1ln\u00ED symetrick\u00E9 chemick\u00E9 rovnov\u00E1hy, charakterizovan\u00E9 jako vazebn\u00E9 disproporcia\u010Dn\u00ED reakce, neodmysliteln\u011B vyru\u0161\u00ED elektronov\u00FD korela\u010Dn\u00ED efekt souvisej\u00EDc\u00ED s homolytickou disociac\u00ED vazby"@cs . . "bond dissociation energy bond disproportionation energy; nitramines; detonation velocity; split off nitro groups, initiation"@en . "Zeman, Svatopluk" . "Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach" . "25310" . "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 . . "8"^^ . "Theory & Practice of Energetic Materials" . . "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" . . "Reaktivita N-NO2 vazeb v nitraminech: p\u0159\u00EDstup p\u0159es disociaci vazby a disproporcionaci vazby"@cs . "410-417" . . "Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach"@en . . "Reaktivita N-NO2 vazeb v nitraminech: p\u0159\u00EDstup p\u0159es disociaci vazby a disproporcionaci vazby"@cs . . "Beijing" . . "Z(MSM0021627501)" . . . "Reactivity of N-NO2 Bonds in Nitramines: Bond Dissociation and Bond Disproportionation Approach" . . . "446497" . . "2"^^ . "[F143CD1CEFFA]" . "RIV/00216275:25310/07:00006460" . . "978-7-03-020254-3" . . "Science Press" .