Thermal decomposition pathways for 1,1-diamino-2,2-dinitroethene (FOX-7)
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 07, 2014
- Source ID
- 10.1063/1.4896165
Entities
People
- Laurie J Butler
- Ryan S Booth
Organizations
- Army Research Office
- University of Chicago