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Publication Citation: Aminoxyl (nitroxyl)Radicals in the Decomposition of RDX

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Author(s): Karl K. Irikura;
Title: Aminoxyl (nitroxyl)Radicals in the Decomposition of RDX
Published: May 13, 2008
Abstract: The explosive RDX (1,3,5-trinitrohexahydro-s-triazine) is thought to decompose by homolytic N-N bond cleavage, among other possible initiation reactions.  Quantum chemistry calculations show that the resulting aminyl radical can abstract an oxygen atom from a neighboring nitramine molecule, producing an aminoxyl (nitroxyl) radical and a nitrosamine.  This O-transfer reaction is exothermic by about 50 kJ/mol [B3LYP/6-31G(d); estimated standard uncertainty = 22 kJ/mol for enthalpy changes].  Nitrosamines had previously been thought to result only from radical recombination.  The aminoxyl radical derived from RDX can lead easily to the OST product (s-triazine N-oxide) observed mass spectrometrically by Behrens and coworkers.  The formation of persistent aminoxyl radicals is consistent with autocatalytic red oils reported in the early literature.
Proceedings: Proceedings of 55th JANNAF Propulsion Meeting
Pages: 9 pp.
Location: Newton, MA
Dates: May 12-16, 2008
Keywords: Aminoxyl, decomposition, nitramine, nitroxyl, quantum chemistry, RDX, reaction mechanism
Research Areas: