Computational investigation and screening of high-energy-density materials: Based on nitrogen-rich 1,2,4,5-tetrazine energetic derivatives

In this work, the geometric structure of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the density functional theory. Meanwhile, we also predicted the stability, detonation properties, heats of formation (HOF) and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior HOF far exceeding that of common explosives. In addition, the detonation performance (Q = 1426–1804 cal g⁻¹; P = 29.54–41.84 GPa; D = 8.02–9.53 km s⁻¹), which is superior to 2,4,6-triamino-1,3,5-trinitrobenzene 2,4,6-triamino-1,3,5-trinitrobenzene (TATB). It is also concluded that the introduction of coordination oxygen on the tetrazine ring can improve the HOF, density and detonation performance of the title compound, and –NH–NH– bridge and –NHNO₂ group are also the perfect combination to increase these values. In view of thermal stability, because of the fascinating performance of D3, E3, F1 and F3, makes them very attractive to be chosen as HEDMs.