Crystal Structure, Thermal Properties And Detonation Characterization Of Bis(5-Amino-1,2,4-Triazol-4-Ium-3-Yl)Methane Dinitrate

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate, BATZM.(NO3)(2) or C5H10N82+.2NO(3)(-), was synthesized and its crystal structure determined by single-crystal X-ray diffraction. It crystallizes in the space group Pbcn (orthorhombic) with Z = 4. BATZM.(NO3)(2) is a V-shaped molecule where hydrogen bonds form a two-dimensional corrugated sheet with reasonable chemical geometry and no disorder. The specific molar heat capacity (C-p,C-m) of BATZM.(NO3)(2) was determined using the continuous C-p mode of a microcalorimeter and theoretical calculations, and the C-p,C- m value is 366.14 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.(NO3)(2) are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) were estimated using the nitrogen equivalent equation according to the experimental density; BATZM.(NO3)(2) has a higher detonation velocity (7927.47 +/- 3.63 m s(-1)) and detonation pressure (27.50 +/- 0.03 GPa) than 2,4,6-trinitrotoluene (TNT). The above results for BATZM.(NO3)(2) are compared with those of bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dihydrochloride (BATZM.Cl-2), and the effect of nitrate formation is discussed.