Tri-explosophoric groups driven fused energetic heterocycles featuring superior energetic and safety performances outperforms HMX

The design of high energy density materials (HEDM) with good detonation performance but which are also safe to handle is challenging. Here, the authors synthesize a PTX analogue and incorporate explosophoric groups to obtain an HEDM with improved detonation performance but low impact and friction sensitivity. The design and synthesis of novel energetic compounds with integrated properties of high density, high energy, good thermal stability and sensitivities is particularly challenging due to the inherent contradiction between energy and safety for energetic compounds. In this study, a novel structure of 4-amino-7,8-dinitropyrazolo-[5,1-d] [1,2,3,5]-tetrazine 2-oxide (BITE-101) is designed and synthesized in three steps. With the help of the complementary advantages of different explosophoric groups and diverse weak interactions, BITE-101 is superior to the benchmark explosive HMX in all respects, including higher density of 1.957 g center dot cm(-3), highest decomposition temperature of 295 degrees C (onset) among CHON-based high explosives to date and superior detonation velocity and pressure (D: 9314 m center dot s(-1), P: 39.3 GPa), impact and friction sensitivities (IS: 18 J, FS: 128 N), thereby showing great potential for practical application as replacement for HMX, the most powerful military explosive in current use.

Automated summary

The design and synthesis of energetic compounds with high density, high energy, good thermal stability, and low sensitivities is challenging. In this study, a novel compound BITE-101 is designed and synthesized, which shows superior properties compared to the benchmark explosive HMX. BITE-101 exhibits improved detonation performance, low impact and friction sensitivities, and great potential for practical application as a replacement for HMX.