Theoretical study on new high energetic density compounds with high power and specific impulse

Abstract In order to screen novel high energetic density compounds with high power and specific impulse, eight compounds containing an aza-cage or fused ring structure were designed. The B3PW91/6-31G(d,p) theoretical method was used to optimize their structures. Their power, specific impulse, impact sensitivity and the other detonation performance were predicted, and compared with that of HMX and CL-20. The results showed that the explosive powers and the specific impulses of all eight compounds were over 150 and 2.60 N s g−1, respectively, and higher than that of HMX and CL-20. Especially, the compd-1 and compd-4 compounds have excellent comprehensive performance.