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

摘要

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM center dot Cl-2 or C5H10N82+center dot 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 center dot Cl-2 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,C-m) of BATZM center dot Cl-2 was determined using the continuous C-p mode of a microcalorimeter and theoretical calculations, and the C-p,C-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,C-m, H-T - H-298.15K and S-T - S-298.15K of BATZM center dot Cl-2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM center dot Cl-2 were estimated using the nitrogen equivalent equation according to the experimental density; BATZM center dot Cl-2 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 center dot Cl-2 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.