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Five energetic cocrystals of BTF by intermolecular hydrogen bond and π-stacking interactions

机译：通过分子间氢键和π堆积相互作用的BTF五个高能共晶体

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摘要

Five novel BTF (benzotrifuroxan) cocrystals, possessing a similar density to RDX (1,3,5-trinitrohexahydro-1,3,5-triazine), have been prepared and reported first. Their single-crystal structures are presented and discussed. Interactions between cocrystal formers are discussed with shifts in the IR spectra providing additional support for the presence of various interactions. Hydrogen-bonding and π-stacking interactions are found to be the most prominent. Especially, the interactions between electron-poor π-systems of BTF and electron-rich groups of other cocrystal formers such as nitro groups of TNB exist commonly in all five novel cocrystals. This kind of interaction can be a more potential driving force for energetic cocrystals, since explosives with poor active hydrogen bonds are usually hard to form cocrystals with other explosives for the lack of strong intermolecular interactions. Because of the changes in structure, the physicochemical characteristics including density and melting point together with energetic properties of BTF altered after cocrystallization. All of the densities are between both of the cocrystal formers. Cocrystals of BTF with TNT and TNB have impact sensitivities between those of both cocrystal formers, while the remaining three cocrystals (BTF/TNA, BTF/MATNB, and BTF/TNAZ) all are more sensitive than either cocrystal former. It indicates that a cocrystal with TNT or TNB can reduce the shock sensitivity of BTF; especially, the cocrystal BTF/TNB not only has a lower sensitivity than RDX but also equal energetic properties, which potentially improve the viability of BTF in explosive applications. This paper owns an important consideration in the design of future BTF and other explosive cocrystals, and the result provides some feasibility to improve the application of the high explosive BTF.
机译：已经制备并首先报道了五种新颖的BTF（苯并三呋喃）共晶体，它们具有与RDX相似的密度（1,3,5-三硝基六氢-1,3,5-三嗪）。介绍并讨论了它们的单晶结构。讨论了共晶形成剂之间的相互作用，其中红外光谱的变化为存在各种相互作用提供了额外的支持。发现氢键和π-堆积相互作用是最突出的。特别是，在所有五个新型共晶体中，BTF的贫电子π系统与其他共晶体形成剂的富电子基团（如TNB的硝基）之间的相互作用都普遍存在。这种相互作用可能是高能共晶的更大潜在驱动力，因为活性氢键差的炸药通常由于缺乏强烈的分子间相互作用而很难与其他炸药形成共晶。由于结构的变化，共结晶后BTF的物理化学特征（包括密度和熔点）以及BTF的能量性质发生了变化。所有的密度都在两个共晶形成剂之间。 BTF与TNT和TNB的共晶在两种共晶形成剂之间都具有冲击敏感性，而其余三个共晶（BTF / TNA，BTF / MATNB和BTF / TNAZ）都比任一共晶形成剂更敏感。表明与TNT或TNB共晶可降低BTF的冲击敏感性。特别是，共晶BTF / TNB不仅具有比RDX更低的灵敏度，而且具有同等的能量特性，从而潜在地提高了BTF在爆炸性应用中的生存能力。本文在设计未来的BTF和其他爆炸性共晶中具有重要的考虑，其结果为改进高爆炸性BTF的应用提供了一些可行性。

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