Decomposition kinetics and thermolysis products analyses of energetic diaminotriazole-substituted tetrazine structures.

Graphical abstract The Diaminotriazole group has great effect on the physical models and activation energies of the initial decomposition of tetrazine derivatives. Highlights • The heat flow behaviour of three insensitive and thermostable s -tetrazine derivatives was evaluated. • The mass loss properties of these compounds were compared with DSC results. • Their decomposition kinetic parameters and physical models were determined. • The gaseous products were analyzed with proposed initial thermolysis mechanisms. Abstract The thermal behaviour, decomposition kinetics and mechanisms of three diaminotriazole-substituted tetrazine compounds have been investigated using simultaneous DSC-TG and TG/MS techniques. It has been found that TBDM-2NB is much more stable than TBDM-NB and TBDM, where the latter decomposes in two steps with different kinetic parameters. The TBDM decomposes with peak temperature of 379.0 °C, while it is 355.6 °C and 386.5 °C for TBDM-NB and TBDM-2NB, respectively. The activation energy of the first step of TBDM is much higher (176.2 kJ mol−1) than the second step (102.3 kJ mol−1). The decomposition of TBDM-NB follows 2-d diffusion model, while it is a first order reaction model for TBDM and nucleation growth model for TBDM-2NB. The rearrangement of s-tetrazine ring is typical for thermal decomposition of the title compounds, which may undergo a homo-scission to produce N 2 and followed by production of NH 3. [ABSTRACT FROM AUTHOR]