Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds

Density functional theory calculations were performed to find the relationships between the structures and performance of a series of 1,2,4,5-tetrazine-based energetic derivatives. The isodesmic reaction method was employed to estimate the heats of formation (HOFs). The result shows that the azo or azoxy group is one of the most energetic functional groups known and its substitution can drastically increase HOFs of a molecule. The detonation properties were also evaluated by the Kamlet–Jacobs equations based on the theoretical densities and HOFs. Results show that NO2 group is an effective substituent for enhancing the detonation performance. There exist better correlations between OB and detonation velocities and OB and detonation pressures. The energy gaps between the HOMO and LUMO of the studied compounds are also investigated, and from the data we estimated the relative thermal stability ordering of the title compounds.