| Izvleček: | 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.
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