Theoretical Calculation of the Detonation Parametersof Nitropyrazoles Explosives

A series of new nitropyrazole explosive molecules were designed with N-nitropyrazole as structural unit, The detonation parameters of nitropyrazoles explosives, such as detonation velocity, detonation pressure, detonation temperature, detonation volume, were estimated theoretically in different methods, The calculated detonation pressure was corresponded with high energy density material(HEDM). Their detonation velocity and detonation pressure are between those of TATB and HMX. These compounds have higher detonation temperature and heat of detonation compared with HMX and TATB. It was predicted that these explosives are of favorable stability.