title: 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.
authors.affiliation: The James Franck Institute and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Ryan S
authors.initials: RS
authors.lastname: Booth
authors.affiliation: The James Franck Institute and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Laurie J
authors.initials: LJ
authors.lastname: Butler