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首页> 外文期刊>RSC Advances >A green high-initiation-power primary explosive: synthesis, 3D structure and energetic properties of dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy) furazan
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A green high-initiation-power primary explosive: synthesis, 3D structure and energetic properties of dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy) furazan

机译：绿色高引爆力初级炸药：呋喃山酸3,4-双（3-二硝基甲基呋喃山-4-氧基）呋喃山酸钾的合成，3D结构和能量性质

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摘要

A new green primary explosive, dipotassium 3,4-bis(3-dinitromethylfurazan-4-oxy) furazan (K2BDFOF), was synthesized via a four-step procedure including cyano addition, diazotization, N2O5 nitration, and KI reduction. The compound was characterized by multinuclear NMR spectroscopy, IR spectroscopy, elemental analysis, DSC, TG/DTG as well as single crystal X-ray diffraction. X-ray diffraction studies reveal an intriguing 3D framework structure. The central K ions are linked by dinitromethanide anions to give a 1D spiral chain with parallelogram-like repeat units, and these 1D chains are further linked by one oxygen atom in the nitro group coordinated with a K ion to form a two-dimensional wave-like layer structure. Additionally the kinetic parameters of the exothermic process for K2BDFOF were studied by Kissinger's and Ozawa-Doyle's methods. The sensitivities were determined by standardised impact and friction tests, and the heat of formation was calculated with the atomization method at the CBS-4M level of theory. With the heat of formation (-8.4 kJ mol(-1)) and the room-temperature X-ray density (2.09 g cm(-3)), impressive values for the detonation parameters such as detonation velocity (8431 m s(-1)) and pressure (329 kbar) were computed using the EXPLO5 program and compared to the most commonly used primary explosive, lead azide, as well as the recently published dipotassium 1,1'-dinitramino-5,5'-bistetrazolate.
机译：通过四个步骤，包括氰基加成，重氮化，N2O5硝化和KI还原，合成了一种新的绿色初级炸药3,4-双（3-二硝基甲基呋喃-4-氧基）呋喃二钾（K2BDFOF）。通过多核NMR光谱，IR光谱，元素分析，DSC，TG / DTG以及单晶X射线衍射对化合物进行表征。 X射线衍射研究揭示了一个有趣的3D框架结构。中心的K离子由二硝基甲烷阴离子连接，形成一维平行四边形重复单元的1D螺旋链，这些1D链还与一个与K离子配位的硝基氧原子相连，形成二维波，像层结构。另外，还通过基辛格和小泽-道尔方法研究了K2BDFOF放热过程的动力学参数。通过标准的冲击和摩擦试验确定灵敏度，并在CBS-4M的理论水平上通过雾化方法计算形成的热量。随着形成热（-8.4 kJ mol（-1））和室温X射线密度（2.09 g cm（-3）），引爆参数的令人印象深刻的值，例如爆速（8431 ms（-1） ））和压力（329 kbar）是使用EXPLO5程序计算的，并与最常用的一次炸药叠氮化铅以及最近发布的1,1'-二氨基氨基-5,5'-双四唑酸二钾进行了比较。

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