Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate

Abstract

Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate (BDATZM·H2O or C5H10N10·H2O) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group P-1 (triclinic) with Z = 2. The structure of BDATZM·H2O can be described as a two-dimensional ladder plane with extensive hydrogen bonding and no disorder. The thermal behaviour was studied under non-isothermal conditions by differential scanning calorimetry (DSC) and thermogravimetric/differential thermogravimetric (TG/DTG) methods. The detonation velocity (D) and detonation pressure (P) of BDATZM were estimated using the nitrogen equivalent equation according to the experimental density. A comparison between BDATZM·H2O and bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) was made to determine the effect of the amino group; the results suggest that the amino group increases the hydrophilicity, space utilization and energy, and decreases the thermal stability and symmetry of the resulting compound.