1. Crystal structure, thermal properties and detonation characterization of bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dinitrate.
- Author
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Li, Hongya, Yan, Biao, Ma, Haixia, Ma, Xiangrong, Sun, Zhiyong, and Ma, Yajun
- Subjects
CRYSTAL structure ,THERMAL properties ,SPECIFIC heat capacity ,PYRAZOLYL compounds ,FURAZANS ,METHANE ,HYDROGEN bonding ,SPACE groups - Abstract
Bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dinitrate, BATZM·(NO3)2 or C5H10N82+·2NO3−, 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 (Cp,m) of BATZM·(NO3)2 was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 366.14 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m, HT – H298.15K and ST – S298.15K 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·Cl2), and the effect of nitrate formation is discussed. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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