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Publication Citation: Is NO3 Formed During the Decomposition of Nitramine Explosives?

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Author(s): Karl K. Irikura; Russell D. Johnson III;
Title: Is NO3 Formed During the Decomposition of Nitramine Explosives?
Published: December 21, 2006
Abstract: Quantum chemistry calculations reveal that it is both thermodynamically and kinetically reasonable to produce NO3 (nitrate radical) during the thermal decomposition of RDX (1,3,5-trinitrohexahydro-s-triazine) and other nitramines. However, experimental studies of the gaseous products, by mass spectrometry and microwave spectroscopy, have never detected NO3. This fact is reconciled with the calculations by noting that (1) the electron-impact, positive-ion mass spectrum of NO3 shows little parent ion, (2) NO3 lacks a permanent electric dipole moment and is therefore invisible to microwave spectroscopy, and (3) NO3 is quite reactive. Further experiments are encouraged and could lead to a new method for detecting nitramines.
Citation: Journal of Physical Chemistry A
Volume: 110
Issue: 51
Pages: pp. 13974 - 13978
Keywords: decomposition;nitramine;nitrate radical;NO3;quantum chemistry;RDX;reaction mechanism
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