Ten nitroimidazole compounds have been investigated by density functional theory. Their optimized geometry structures, electronic structures, heats of formation and densities were calculated at the B3LYP/6-311G(d,p) level. Optimized geometries of these compounds show that they have not imaginary frequeneies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity. Reactivity of the nitroimidazole compounds was analyzed by electrostatic potential distribution. VLW equation was used to calculate detonation velocity and Chapman-Jouguet pressure of the ten compounds. Detonation velocities of these compounds are between 8.7 and 9.5 km/s. Detonation performance shows that these compounds are very good candidates for energetic materials.

Key words: energetic materials, theoretical study, structure and property, nitroimidazole, detonation performance