Crystal structure,thermal properties and detonation characterization of bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dichloride

Bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dichloride (BATZM·Cl₂ or C₅H₁₀N₈²⁺·2Cl^?) was synthesized and crystallized, and the crystal structure was characterized by single‐crystal X‐ray diffraction; it belongs to the space group C2/c (monoclinic) with Z = 4. The structure of BATZM·Cl₂ can be described as a V‐shaped molecule with reasonable chemical geometry and no disorder, and its one‐dimensional structure can be described as a rhombic helix. The specific molar heat capacity (C_p,m) of BATZM·Cl₂ was determined using the continuous C_p mode of a microcalorimeter and theoretical calculations, and the C_p,m value is 276.18 J K^?1 mol^?1 at 298.15 K. The relative deviations between the theoretical and experimental values of C_p,m, H_T – H_298.15K and S_T – S_298.15K of BATZM·Cl₂ are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM·Cl₂ were estimated using the nitrogen equivalent equation according to the experimental density; BATZM·Cl₂ has a higher detonation velocity (7143.60 ± 3.66 m s^?1) and detonation pressure (21.49 ± 0.03 GPa) than TNT. The above results for BATZM·Cl₂ are compared with those of bis(5‐amino‐1,2,4‐triazol‐3‐yl)methane (BATZM) and the effect of salt formation on them is discussed.