Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives

During the research process, it was found that compounds with the "565" ring structure exhibited excellent detonation performance, which led to further investigation. TIOP (4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b][1,2,5] oxadiazolo [3,4-e] pyrazine-6 (7H) -ketone) energetic compound has been designed. This article uses TIOP as the precursor and designs 54 "TIOP-based energetic derivatives" by introducing energetic groups such as –ONO₂, –NHNH₂, and –NH₂. Among these energetic compounds, their maximum density, maximum detonation velocity, and maximum detonation pressure can reach 2.09 g/cm (D6), 10.07 km/s (D4), and 46.58 GPa (D7). Comprehensive analysis shows that energetic compounds A7, D4, D7, and F7 can reach a good equilibrium among high energy and low sensitivity, and can be further studied as potential High Energy Density Compounds. Using Gaussian16 software and the Multiwfn 3.8 software package, the B3LYP method in density functional theory was used to optimize the structure of 54 derivatives, calculate their heat of formation, and further analyze the intermolecular interactions.