Improving an insensitive low-energy compound, 1,3,4,6,7,9-hexaazacycl[3.3.3]azine, to be an insensitive high explosive by way of two-step structural modifications

We improved an insensitive low-energy compound, 1,3,4,6,7,9-hexaazacycl[3.3.3]azine (HAA), to be an insensitive high explosive by a useful approach of two-step structural modifications. First, the three carbon atoms in HAA are substituted by three new nitrogen atoms symmetrically to form a new energetic compound, 1,2,3,4,5,6,7,8,9-nonaazacycl[3.3.3]azine (NAA). Then, introducing three N-oxides into NAA symmetrically generates another new energetic compound, 1,2,3,4,5,6,7,8,9-nonaazacycl[3.3.3]azine-2,5,8-trioxides (NAATO). The energetic properties and sensitivity of NAATO were studied by using density functional theory. The results indicate that NAATO has higher detonation performance than RDX and comparative sensitivity to TNT, indicating that it has outstanding overall performance and may be considered as a potential candidate of insensitive high explosives. Thus, the insensitive low-energy compound HAA was successfully improved to be an insensitive high explosive by the two-step structural modifications.