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Crystal structure, thermal properties and detonation characterization of bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dichloride
Author(s) -
Li Hongya,
Yan Biao,
Ma Haixia,
Ma Xiangrong,
Sun Zhiyong,
Ma Yajun
Publication year - 2020
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229620009924
Subject(s) - monoclinic crystal system , detonation , crystal structure , detonation velocity , methane , chemistry , crystallography , molecule , crystal (programming language) , organic chemistry , explosive material , computer science , programming language
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 C 2/ 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.