Crystal structure and theoretical studies of 3, 6-dihydrazino-1, 2, 4, 5-tetrazine

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 the X-ray single crystal diffraction method. The crystal belongs to the monoclinic system with a P2₁c space group, a=0.4032 (4) nm, b=0.5649 (6) nm, c=1.2074 (14) nm, β=99.32°, Z=2, V=0.2714 (5) nm³. The molecule is cetrosymmetric. A three-dimensional herringbone-like pattern was formed with the extensive hydrogen bonds. The combustion heat and explosion point were tested to be 1787 kJ/mol and 454 K, respectively. 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 atomization energy method is 1075 kJ/mol. DHT presents a satisfactory detonation performance, with detonation velocity D of 9.27 km/s and detonation pressure P of 36.02 GPa, both of them are higher than those of TNT and HMX.