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 =...