التفاصيل البيبلوغرافية
| العنوان: |
Challenging the limits of the oxygen balance of a pyrazole ring. |
| المؤلفون: |
Zhang, Wenjin1 (AUTHOR), Yang, Yiling1 (AUTHOR), Wang, Yuchuan1 (AUTHOR), Fei, Teng1 (AUTHOR), Wang, Yu1 (AUTHOR), Sun, Chenghui1 (AUTHOR) sunch@bit.edu.cn, Pang, Siping1 (AUTHOR) pangsp@bit.edu.cn |
| المصدر: |
Chemical Engineering Journal. Jan2023:Part 1, Vol. 451, pN.PAG-N.PAG. 1p. |
| مصطلحات موضوعية: |
*SOLID propellants, *PYRAZOLES, *THERMAL stability, *QUANTUM computing, *INTERMOLECULAR interactions |
| مستخلص: |
[Display omitted] • A high-crystal-density 1-trinitromethyl-3,4,5-trinitropyrazole was synthesized for the first time. • The target compound has high oxygen balance (+18.1 %), excellent thermal stability (160 ℃), and high specific impulse (I sp : 243 s), which is a potential energetic oxidiser. • One kind of N -alkylation reagents (diazoacetone) was used in the research field of energetic materials. 3,4,5-Trinitropyrazole was successfully functionalized with the trinitromethyl group to give 1-trinitromethyl-3,4,5-trinitropyrazole (3), which was structurally characterized by IR, NMR, elemental analysis, and single-crystal X-ray diffraction. Compound 3 exhibits a super-high density (2.006 g cm−3 at 170 K, 1.964 g cm−3 at 296 K), excellent oxygen balance (+18.1 %), and good thermal stability (160 ℃). With X-ray data and quantum computing, the intermolecular interactions of 3 was carefully studied to investigate its structure–property relationship. The high density, excellent oxygen balance, good thermal stability, along with its green feature (chloride free) make compound 3 a potential replacement for ammonium perchlorate (AP) and ammonium dinitramide (ADN) in solid propellants. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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