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- Title
Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials.
- Authors
Zhou, Jing; Zhang, Chongmin; Huo, Huan; Zhang, Junlin; Meng, Zihui; Yu, Tao; Liu, Yingzhe; Fu, Xiaolong; Qiu, Lili; Wang, Bozhou
- Abstract
Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety.
- Subjects
COMPARATIVE studies; ATOMIC hydrogen; TRIMERIZATION; MOIETIES (Chemistry)
- Publication
Molecules, 2021, Vol 26, Issue 22, p7004
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules26227004