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  • The N-O2 bond fission in nitramides is mostly characterized by homolytic bond dissociation energy BDE(N-NO2). Recently the alternative method was suggested ? the bond disproportionation approach which describes the bond fission as an isodesmic reaction. This type of virtual symmetrical chemical equilibria inherently cancels the electron correlation effects accompanying the theoretical calculations of homolytic bond dissociation energies.The BDE energies correlate more tightly with detonation velocities D of nitramides studied but DISP energies fit more precisely the relationships with heats of detonation Qdet and electronic charges Q(NO2). The analysis of the relationships for DISP(N-NO2) leads to finding that the resulting correlations with D2 and Qdet somewhat remind analogous relationships between the rate and Hammett constants (detonation is taken as a zero order reaction in this case).
  • The N-O2 bond fission in nitramides is mostly characterized by homolytic bond dissociation energy BDE(N-NO2). Recently the alternative method was suggested ? the bond disproportionation approach which describes the bond fission as an isodesmic reaction. This type of virtual symmetrical chemical equilibria inherently cancels the electron correlation effects accompanying the theoretical calculations of homolytic bond dissociation energies.The BDE energies correlate more tightly with detonation velocities D of nitramides studied but DISP energies fit more precisely the relationships with heats of detonation Qdet and electronic charges Q(NO2). The analysis of the relationships for DISP(N-NO2) leads to finding that the resulting correlations with D2 and Qdet somewhat remind analogous relationships between the rate and Hammett constants (detonation is taken as a zero order reaction in this case). (en)
Title
  • A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach
  • A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach (en)
skos:prefLabel
  • A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach
  • A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach (en)
skos:notation
  • RIV/00216275:25310/09:00008588!RIV10-MSM-25310___
http://linked.open...avai/riv/aktivita
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  • Z(MSM0021627501)
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  • 301526
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  • RIV/00216275:25310/09:00008588
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  • nitramides; initiation; bond disproportionation energy; B3LYP/6-311+G(d,p) method; detonation velocity; electronic charges (en)
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  • [50F696A4ABE4]
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  • Kunming, China
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  • Beijing
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  • Theory & Practice of Energetic Materials
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http://linked.open...UplatneniVysledku
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  • Friedl, Zdeněk
  • Zeman, Svatopluk
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http://linked.open...n/vavai/riv/zamer
number of pages
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  • Science Press
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  • 978-7-03-020254-3
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  • 25310
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