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Synthesis and Properties of Energetic Hydrazinium 5-Nitro-3-dinitromethyl-2H-pyrazole by Unexpected Isomerization of N-Nitropyrazole
ACS Omega ( IF 3.7 ) Pub Date : 2019-11-07 , DOI: 10.1021/acsomega.9b01910 Yiying Zhang 1 , Yanan Li 1 , Tao Yu 1 , Yingzhe Liu 1 , Sanping Chen 2 , Zhongxue Ge 1 , Chenghui Sun 3 , Siping Pang 3
ACS Omega ( IF 3.7 ) Pub Date : 2019-11-07 , DOI: 10.1021/acsomega.9b01910 Yiying Zhang 1 , Yanan Li 1 , Tao Yu 1 , Yingzhe Liu 1 , Sanping Chen 2 , Zhongxue Ge 1 , Chenghui Sun 3 , Siping Pang 3
Affiliation
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A new energetic salt, hydrazinium 5-nitro-3-dinitromethyl-2H-pyrazole, was synthesized using 1-nitro-3-trinitromethylpyrazole and hydrazine as raw materials and fully characterized by IR and NMR spectroscopy, elemental analysis, and X-ray crystallography. The isomerization of N-nitropyrazole in the reaction condition was first reported and the possible mechanism was explained by the density functional theory method. The salt has good density, high positive enthalpy of formation superior to those of the RDX and HMX, and good detonation properties comparable to those of RDX. By denitration and isomerization reactions, the salt gains a better thermal stability and lower sensitivity toward impact and friction compared with its parent compound. Based on an overall energetic evaluation, the salt has a promising future as an alternative explosive. The research also contributes to the synthesis and application of polynitro-substituted N-heterocyclic compounds as energetic materials.
中文翻译：
合成和含能肼性能5-硝基-3- dinitromethyl-2 ħ由意外的异构化-吡唑Ñ -Nitropyrazole
一个新的充满活力的盐，肼鎓5-硝基-3- dinitromethyl-2 ħ吡唑，使用1-硝基-3- trinitromethylpyrazole和肼为原料，充分表征通过IR和NMR光谱，元素分析，X射线合成晶体学。N的异构化首先报道了在反应条件下的硝基硝基吡唑，并通过密度泛函理论方法解释了其可能的机理。该盐具有良好的密度，优于RDX和HMX的高正形成焓，并且具有与RDX相当的良好爆震性能。通过脱硝和异构化反应，与母体化合物相比，该盐具有更好的热稳定性，并且对冲击和摩擦的敏感性较低。根据全面的能量评估，该盐作为替代炸药具有广阔的前景。该研究还有助于多硝基取代的N-杂环化合物作为高能材料的合成和应用。
更新日期：2019-11-19
中文翻译：
合成和含能肼性能5-硝基-3- dinitromethyl-2 ħ由意外的异构化-吡唑Ñ -Nitropyrazole
一个新的充满活力的盐，肼鎓5-硝基-3- dinitromethyl-2 ħ吡唑，使用1-硝基-3- trinitromethylpyrazole和肼为原料，充分表征通过IR和NMR光谱，元素分析，X射线合成晶体学。N的异构化首先报道了在反应条件下的硝基硝基吡唑，并通过密度泛函理论方法解释了其可能的机理。该盐具有良好的密度，优于RDX和HMX的高正形成焓，并且具有与RDX相当的良好爆震性能。通过脱硝和异构化反应，与母体化合物相比，该盐具有更好的热稳定性，并且对冲击和摩擦的敏感性较低。根据全面的能量评估，该盐作为替代炸药具有广阔的前景。该研究还有助于多硝基取代的N-杂环化合物作为高能材料的合成和应用。
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