Theoretical Study on Several Important Decomposition Paths of FOX-7 and Its Derivatives

FOX-7 is a typical high-energy and low-sensitivity material, and some good properties also be reflected in the derivatives of FOX-7. However, the decomposition path of its derivatives has not received much attention. DFT method is used to study the initial decomposition reaction path and several important decomposition paths of FOX-7 and its derivatives, and found that their decomposition paths are similar. Compared with their decomposition paths, the key reaction energy barrier of FOX-7, DNDX, DNDH is lower than that of DNDZ, MDNZ, DDNI, and the generated products are also more stable than DNDZ, MDNZ, DDNI. Good reactivity is showed in the two derivatives, DNDX and DNDH.