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Thermal Reactivity of some Nitro- and Nitroso-Compounds Derived from 1,3,5,7-Tetraazabicyclo(3.3.1)nonane at Contamination by Ammonium Nitrate
Authors: Zeman Svatopluk | Shu Yuanjie | Friedl Zdeněk | Vágenknecht Jiří
Year: 2005
Type of publication: článek v odborném periodiku
Name of source: Journal of Hazardous Materials
Publisher name: Elsevier Science BV
Place: Amsterdam
Page from-to: 11-21
Titles:
Language Name Abstract Keywords
cze Tepelná reaktivita některých nitro- a nitroso-derivátů, odvozených z 1,3,5,7-tetraazabicyklo[3.3.1]nonanu a kontaminovaných dusičnanem amonným) Tepelná reaktivita DPT, DNPT, TMTA, RDX, DADN a α-HMX a jejich směsí s 2 % hmot. AN byla specifikována pomocí neizotermické diferenčí termické analýzy (DTA). Rezultující data byla analyzována Kissingerovou metodou. Tato reaktivita byla vyjádřena jako směrnice EaR?1 Kissingerova vztahu. Elektronové náboje qN dusíkových atomů v molecule studovaných látek byly vypočítány pomocí ab initio DFT B3LYP/6-31G** methody. Vztahy byly specifikovány mezi EaR?1 a hodnotami qN primárně reagujících dusíkových atomů. Na bázi těchto vztahů je konsdtatováno, že destabilizující efekt AN spočívá v acidolytickém ataku kyselinou dusičnou, rezultující z disociace AN, a to na atomu dusíku s nejvíce negativní hodnotou qN ab initio DFT B3LYP/6-31G**, dusičnan amonný, 3,7-dinitro-1,3,5,7-tetraazabicyklo(3.3.1)nonan, 3,7-dinitroso-1,3,5,7-tetraazabicyklo(3.3.1)nonan, 1,3,5-trinitroso-1,3,5-triazinan, 1,3,5-trinitro-1,3,5-triazinan, 1,5-diacetyl-3,7-dinitro-1,3,5,7-tetrazocan, 1,3,5,7-tetranitro-1,3,5,7-tetrazocan, DTA, tepelný rozklad, tepelná reaktivita
eng Thermal Reactivity of some Nitro- and Nitroso-Compounds Derived from 1,3,5,7-Tetraazabicyclo(3.3.1)nonane at Contamination by Ammonium Nitrate Thermal reactivity of 3,7-dinitro-1,3,5,7-tetraazabicyclo[3.3.1]nonane (DPT), 3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane (DNPT), 1,3,5-trinitroso-1,3,5-triazinane (TMTA or R-salt), 1,3,5-trinitro-1,3,5-triazinane (hexogen or RDX), 1,5-diacetyl-3,7-dinitro-1,3,5,7-tetrazocane (DADN), modification of the 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (octogen or HMX) and of their mixtures with 2 % wt. of ammonium nitrate (AN) has been examined by means of non-isothermal differential thermal analysis. The resulting data were analyzed according to the Kissinger method. The reactivity was expressed as the EaR?1 slopes of the Kissinger relationship. A relatively high reactivity has been found with mixtures of DPT and DNPT with AN. Electronic charges qN at nitrogen atoms in molecules of the compounds studied were calculated by means of ab initio DFT B3LYP/6-31G** method. The relationships were confirmed between the slopes EaR?1 and the qN values for the nitrogen atoms primarily undergoing reaction. On the basis of these relationships it is stated that the destabilizing effect of AN is due to acidolytic attack of nitric acid (resulting from dissociation of ammonium nitrate) at the nitrogen atoms with the most negative qN values in the molecules of the compounds studied. ab initio DFT B3LYP/6-31G**, ammonium nitrate, 3,7-dinitro-1,3,5,7-tetraazabicyclo(3.3.1)nonane, 3,7-dinitroso-1,3,5,7-tetraazabicyclo(3.3.1)nonane, 1,3,5-trinitroso-1,3,5-triazinane, 1,3,5-trinitro-1,3,5-triazinane, 1,5-diacetyl-3,7-dinitro-1,3,5,7-tetrazocane, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane, DTA, thermal decomposition, thermal reactivity

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