Abstract: 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) was synthesized and the single crystal was obtained through slow evaporation of saturated dimethyl sulfoxide solution. The molecular structure was determined by X-ray single crystal diffraction. The crystal belongs to the monoclinic system with a P2(1)/c space group, a=4.032(4) ?, b=5.649(6) ?, c=12.074(14) ?. β=99.32°, Z=2, V=271.4(5) ?3. The tetrazine ring and nitrogen atoms of hydrazino-group are almost coplanar with an axial symmetry structure. A three-dimensional herringbone-like pattern was formed with the extensive hydrogen bonds. Combustion heat and explosion point were obtained through the experiment as 1787kJ?mol-1 and 454 K. The electronic structure and natural bond orbital (NBO) were studied using the density functional theory (DFT) method at the B3LYP/6- 311G* level. The standard heat of formation calculated through the atomic energy method is 1075 kJ?mol-1, which approaches with the experiment value. DHT presents a satisfactory detonation performance, with detonation velocity D of 9.27 km?s-1 and detonation pressure P of 36.02 GPa, both of which are higher than those of TNT and HMX counterparts.

Key words: 3,6-dihydrazino-1,2,4,5-tetrazine, crystal structure, heat of combustion, explosion point, quantum chemical calculation