Designing and screening novel explosives with high energy and low sensitivity by appropriately introducing N-oxides, amino groups, and nitro groups into s-heptazine

Abstract

We presented a useful strategy to design novel explosives by incorporating N-oxides, nitro groups, and amino groups into s-heptazine. Five new high explosives s-heptazine-1,3,4,6,7,9-hexaoxides (HTO), trinitroheptazine-1,3,4,6,7,9-hexaoxides (TNHTO), aminodinitroheptazine-1,3,4,6,7,9-hexaoxides (ADNHTO), diaminonitroheptazine-1,3,4,6,7,9-hexaoxides (DANHTO), and triaminoheptazine-1,3,4,6,7,9-hexaoxides (TAHTO) were designed. Their energetic properties and sensitivity were estimated by using density functional theory and compared with some famous explosives like CL-20, ONC, HMX, and TNT. All five designed new explosives have much higher detonation performance than s-heptazine and HMX, indicating that symmetrically introducing six N-oxides into s-heptazine is a very effective strategy to improve the explosive performance. DANHTO and TAHTO have comparable detonation performance with CL-20 or ONC and TAHTO has lower sensitivity than TNT, indicating that appropriately incorporating N-oxides, amino groups, and nitro groups into s-heptazine can generate new explosives with excellent performance and low sensitivity. This strategy may be used to design and develop other new energetic materials.