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.

引用

页数：8

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