Li Hongya, Yan Biao, Ma Haixia, Ma Xiangrong, Sun Zhiyong, Ma Yajun
School of Chemistry and Chemical Engineering, Yulin University, Yulin, Shaanxi 719000, People's Republic of China.
School of Chemical Engineering, Northwest University, Xi'an, Shaanxi 710069, People's Republic of China.
Acta Crystallogr C Struct Chem. 2020 Oct 1;76(Pt 10):965-971. doi: 10.1107/S2053229620012516. Epub 2020 Sep 23.
Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate, BATZM·(NO) or CHN·2NO, 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·(NO) 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) of BATZM·(NO) was determined using the continuous C mode of a microcalorimeter and theoretical calculations, and the C value is 366.14 J K mol at 298.15 K. The relative deviations between the theoretical and experimental values of C, H - H and S - S of BATZM·(NO) 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·(NO) has a higher detonation velocity (7927.47 ± 3.63 m s) and detonation pressure (27.50 ± 0.03 GPa) than 2,4,6-trinitrotoluene (TNT). The above results for BATZM·(NO) 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), and the effect of nitrate formation is discussed.
