Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)

Using density functional theory (DFT), enthalpy of formation (HOF), thermodynamic properties, and detonation properties of a series of tetrazine fused ring derivatives are calculated. The results show that the introduction of coordinated oxygen is beneficial to increase the HOF value. The effects of different substituents on HOF are as follows: -C(NO₂)₃ > -N₃ > -CH(NO₂)₂ > -NHNO₂ > -NO₂ > -NHNH₂ > -H > -OH. Introduction of -H, -NH₂, and -NHNH₂ on the parent is not conducive to improving the detonation performance, while the introduction of -C(NO₂)₃ is conducive to improving the detonation performance of the designed compound. The explosion velocity of the newly designed compounds varies between 8.96 and 10.48 km·s⁻¹. The explosion pressure varies between 35.97 and 51.80 GPa, and the density varies between 1.83 and 2.00 g·cm⁻³. Considering the thermal stability, density, and detonation properties, most of these compounds designed this time can be used as potential candidates for high energy density compounds. Graphical abstract: [Figure not available: see fulltext.]