1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with
high performance and low sensitivity. In order to deeply understand the
reaction mechanism in the initiation “hot spots” of FOX-7 and reveal
the growth mechanism of these initiation “hot spots” in the explosion
process, the detailed mechanisms of bimolecular reaction of NO2 and
FOX-7, as well as the subsequent reactions have been investigated by the
quantum chemical calculations. The mechanism of NO2 and FOX-7
bimolecular reaction and the catalytic effect of NO2 were revealed by
three key dissociation paths. It is demonstrated that the NO2 molecule
plays an important role in promoting the decomposition of the FOX-7
molecule, and the main exothermic pathways were the reactions between
oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).
Theoretical study on the thermal dissociation of FOX‐7 promoted by NO
2
