Computational assessment of energetic salts containing 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

被引：1
|
作者：
Nirwan, Ayushi [1 ]
Ghule, Vikas Dasharath [1 ]
机构：
[1] Natl Inst Technol, Dept Chem, Kurukshetra 136119, Haryana, India
来源：
JOURNAL OF CHEMICAL SCIENCES | 2018年 / 130卷 / 08期
关键词：
Triazole; energetic salts; detonation; power index; gurney energy; NITROGEN; DERIVATIVES; EXPLOSIVES; GAUSSIAN-3; DESIGN;
D O I：
10.1007/s12039-018-1508-2
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The computational design of energetic salts based on 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium (cation A) and 3,7-diamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium (cation B) is described. Selective energetic anions have been combined with these cations to tune the performance parameters. All the designed salts (A1-11 and B1-11) exhibited reasonable densities ranging from 1.54 to 1.85 g/cm(3), and positive heats of formation between 301 kJ/mol and 854 kJ/mol. The detonation properties for the A1-11 and B1-11 salts were computed using Kamlet-Jacobs method, and the corresponding values were found in the ranges of 6.12 km/s to 8.79 km/s and 15.12 GPa to 34.84 GPa. Admirable energetic performance and reasonable sensitivity indicate A4 and B4 as promising energetic salts.
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页数：8
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