Theoretical design and characterisation on the fluorinated nitrophenyl azidotriazoles

摘要

Fluorinated molecules containing pyridyl- or phenyl-triazole moiety are useful materials in high-energy applications. In this work, based on the structure of N-(2, 4-dinitrophenyl)-3-azido-1H-1, 2, 4-triazole (I), two fluorinated nitrophenyl azidotriazoles (II and III) were designed by modifying I with the -CF3 or -NF2 group and were studied using the density functional theory (DFT). Compound I is a synthesised nitrophenyl azidotriazole with high heat of formation and acceptable detonation performance and thermal stability. Compared with I, the density and detonation properties of II and III are obviously improved, especially those of II. To better characterise II, the spectra (IR and UV/vis), thermal stability and pyrolysis mechanism were investigated. The thermal decomposition mechanism of II is similar to that of I, i.e. the azido triazole fragment is the initial spot of decomposition, while the thermal stability of II is better. The better performance of II suggests that it is worth further experimental investigations.