Citation: Jin-Ting WU, Jin XU, Hong-Bo LI, Jian-Guo ZHANG. Bridged Effects of Various Heterocyclic Linkages in Bis-1, 2, 4-triazoles[J]. Chinese Journal of Structural Chemistry, ;2021, 40(11): 1433-1438. doi: 10.14102/j.cnki.0254–5861.2011–3181 shu

Bridged Effects of Various Heterocyclic Linkages in Bis-1, 2, 4-triazoles

Jin-Ting WU ^{a, b,,} ,
Jin XU ^a ,
Hong-Bo LI ^a,, ,
Jian-Guo ZHANG ^b

a.
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China
b.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

Corresponding author: Jin-Ting WU, wjt1234@163.com Hong-Bo LI, li-honggg@163.com
Received Date: 16 March 2021
Accepted Date: 28 April 2021

Fund Project: Opening Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology) KFJJ20-03MDoctoral Foundation of SWUST 17zx7128Major Special Projects of the Equipment Development Department of the Central Military Commission of China 14021001040305-5

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There are numerous studies on nitrogen-rich heterocycles explosive design and synthesis due to their good detonation activity. A series of bistriazoles with different heterocyclic linkages were designed and calculated by density functional theory (DFT) b3lyp/6-311+G* method. The structure, detonation properties and stability of the energetic compounds have been investigated. According to the results from heats of formation (HOFs), the HOF values of bistriazole with heterocycle linkage (M1~M4) are higher than those of the corresponding diamino-heterocycle bridged ones (M5~M8). By analyzing the bond dissociation energy (BDE), -NH- is not conducive to increase the stability of the derivatives. In terms of detonation performances and stability of bistriazole derivatives, the combination of furazan or tetrazole linkages with bis-triazoles may be considered as potential candidates for energetic materials.
- density functional theory,
- effect of heterocyclic linkage,
- energetic material,
- detonation performance
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