Thermal decomposition pathways for 1,1-diamino-2,2-dinitroethene (FOX-7)
- 7 October 2014
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 141 (13), 134315
- https://doi.org/10.1063/1.4896165
Abstract
In this study, we computationally investigate the initial and subsequent steps in the chemical mechanism for the gas-phase thermal decomposition of 1,1-diamino-2,2-dinitroethene (FOX-7). We determine the key exothermic step in the gas-phase thermal decomposition of FOX-7 and explore the similarities and differences between FOX-7 and other geminal dinitro energetic materials. The calculations reveal a mechanism for NO loss involving a 3-member cyclic intermediate, rather than a nitro-nitrite isomerization, that occurs in the radical intermediates formed throughout the decomposition mechanism.Keywords
Funding Information
- Army Research Office (W911NF-14-1-0244)
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