About: Electron density, bond length and selected properties of CHNO explosives     Goto   Sponge   NotDistinct   Permalink

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Description
  • Byly vypočítány elektronové hustoty vybraného souboru výbušin o složení C-H-N-O pro (i) individuální molekuly a (ii) molekuly v krystalové mřížce. V obou případech byl nalezen nepřímý vztah mezi absolutní diferencí parciálních nábojů pro vazby C-NO2, N-NO2 a O-NO2 a délkou vazby. Byl potvrzen vliv nekovalentních vodíkových vazeb na výrazné snížení citlivosti k nárazu. Na základě literárních dat pro citlivost a teoretických metod jako je molekulární mechanika a elektronová hustota pro soubor dvaceti výbušin jsou diskutovány možnosti predikce citlivosti nových energetických materiálů. (cs)
  • The electron densities for the selective set of explosives with composition C-H-N-O were calculated (i) for individual molecules and (ii) for molecules placed in crystal cell. Indirect linearity between absolute partial charges difference for bonds C-NO2, N-NO2 and O-NO2 versus the bond length was founded in both cases. The influence of non-covalent hydrogen bonds on distinctly decreasing impact sensitivity was confirmed. On the base of the results from impact sensitivity literary values, theoretical methods such as molecular mechanics and the electron density for set of twenty explosives the prediction possibilities for sensitivity of new energetic materials are discussed.
  • The electron densities for the selective set of explosives with composition C-H-N-O were calculated (i) for individual molecules and (ii) for molecules placed in crystal cell. Indirect linearity between absolute partial charges difference for bonds C-NO2, N-NO2 and O-NO2 versus the bond length was founded in both cases. The influence of non-covalent hydrogen bonds on distinctly decreasing impact sensitivity was confirmed. On the base of the results from impact sensitivity literary values, theoretical methods such as molecular mechanics and the electron density for set of twenty explosives the prediction possibilities for sensitivity of new energetic materials are discussed. (en)
Title
  • Electron density, bond length and selected properties of CHNO explosives
  • Electron density, bond length and selected properties of CHNO explosives (en)
  • Elektronová hustota, délky vazeb a vybrané vlastnosti CHNO výbušin (cs)
skos:prefLabel
  • Electron density, bond length and selected properties of CHNO explosives
  • Electron density, bond length and selected properties of CHNO explosives (en)
  • Elektronová hustota, délky vazeb a vybrané vlastnosti CHNO výbušin (cs)
skos:notation
  • RIV/00216208:11320/06:00002410!RIV07-MSM-11320___
http://linked.open.../vavai/riv/strany
  • 109;117
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  • Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika
  • 12
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  • 473801
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  • RIV/00216208:11320/06:00002410
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  • Electron; density; length; selected; properties; explosives (en)
http://linked.open.../riv/klicoveSlovo
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  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [F1A99B185DF0]
http://linked.open...i/riv/nazevZdroje
  • Scientific Papers of the University of Pardubice
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http://linked.open...v/svazekPeriodika
  • Ser. A
http://linked.open...iv/tvurceVysledku
  • Pospíšil, Miroslav
http://linked.open...n/vavai/riv/zamer
issn
  • 1211-6629
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  • 11320
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