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.
Keywords: Density functional theory; Detonation performance; Molecular design; Tetrazine.
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.