3,6-Bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine (BTATz) was synthesized by triamino- guanidinium nitrate with 2,4-pentanedione of condensation, followed by oxidation and substitution reaction. The product was characterized by elemental analysis, IR, NMR and DSC. Instead of nitrogen dioxide/N-methylpyrrolidone, acetic acid/sodium nitrite was as oxidizer during the oxidation, thus the cost was reduced and the process was simplified. The theoretical properties of BTATz were estimated by a B3LYP method based on 6-31G(d,p) basis set. The stable geometric configuration and bond order were obtained. The vibrational frequencies, IR spectrum and thermodynamics properties under different temperatures were obtained from vibrational analysis, and the relationship between temperature and thermodynamics properties was deducted. Pyrolysis mechanism of BTATz was discussed, and the transition state and activation energy of ring opening reaction of the tetrazole were deducted.

Key words: 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine, synthesis, pyrolysis mechanism, theoretical calculation, thermodynamics property, geometric configuration