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Crystal structure, thermal properties and detonation characterization of bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dinitrate
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/s2053229620012516
Subject(s) - orthorhombic crystal system , detonation velocity , detonation , chemistry , methane , crystal structure , hydrogen bond , crystallography , single crystal , molecule , crystal (programming language) , organic chemistry , explosive material , computer science , programming language
Bis(5‐amino‐1,2,4‐triazol‐4‐ium‐3‐yl)methane dinitrate, BATZM·(NO 3 ) 2 or C 5 H 10 N 8 2+ ·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·(NO 3 ) 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 ,m ) of BATZM·(NO 3 ) 2 was determined using the continuous C p mode of a microcalorimeter and theoretical calculations, and the C p ,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 ,m , H T – H 298.15K and S T – S 298.15K of BATZM·(NO 3 ) 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·(NO 3 ) 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·(NO 3 ) 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.