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

被引：0
作者：
Li H. [1 ]
Yan B. [1 ]
Ma H. [2 ]
Ma X. [1 ]
Sun Z. [3 ]
Ma Y. [1 ]
机构：
[1] School of Chemistry and Chemical Engineering, Yulin University, Yulin, Shaanxi
[2] School of Chemical Engineering, Northwest University, Xi'an, Shaanxi
[3] School of Energy Engineering, Yulin University, Yulin, Shaanxi
来源：
Acta Crystallographica Section C: Structural Chemistry | 2020年 / 76卷
基金：
中国国家自然科学基金;
关键词：
Methane;
D O I：
10.1107/s2053229620009924
中图分类号：
学科分类号：
摘要：
Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM·Cl 2 or C 5 H 10 N 8 2+ ·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·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,m) of BATZM·Cl 2 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·Cl 2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM·Cl 2 were estimated using the nitro­gen equivalent equation according to the experimental density; BATZM·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·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. ©
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页码：821 / 827
页数：6
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