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首页> 外文期刊>Crystal growth & design >Containment of Polynitroaromatic Compounds in a Hydrogen Bonded Triarylbenzene Host
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Containment of Polynitroaromatic Compounds in a Hydrogen Bonded Triarylbenzene Host

机译：氢键合三芳基苯主体中的多硝基芳族化合物含量

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摘要

Co-crystallization of energetic materials has emerged as an important technique to modify their critical properties such as stability, sensitivity, etc. Using 1,3,5-tris(4′-aminophenyl)benzene (TAPB) as a novel co-crystal former, we have prepared co-crystals of 2,4,6-trinitrotoluene (TNT), 2,4,6-trinitrophenol (TNP), and m-dinitrobenzene (mDNB). Molecular structures of the co-crystals have been determined from single crystal X-ray diffraction data. The diffraction data analysis reveals that strong intermolecular π?π interaction directs the intercalation of polynitroaromatic explosives (PNACs) between the layers of TAPB molecules, which leads to the formation of vertically overlapped -A-B-A-B- types of π-stacks. Both TNT and TNP form π-interactions with the center of TAPB with 1:1 molar ratios, while mDNB forms a complex in a 1:3 stoichiometry through stacking between peripheral rings. The crystal lattices are further stabilized through interstack hydrogen bonds (N?H···N and N?H···O) between amino groups of TAPB and nitro groups of PNACs. NMR and Fourier transform infrared spectra further provide the information about the presence of various interactions in the crystal systems. Owing to the π electron-rich nature and ease of synthesis, triphenylbenzene systems are promising host candidates for co-crystallization of PNAC analytes.
机译：高能材料的共结晶已成为一种重要的技术，可改变其关键特性，如稳定性，灵敏度等。使用1,3,5-三（4'-氨基苯基）苯（TAPB）作为新型共晶形成剂，我们制备了2,4,6-三硝基甲苯（TNT），2,4,6-三硝基苯酚（TNP）和间二硝基苯（mDNB）的共晶体。从单晶X射线衍射数据已经确定了共晶体的分子结构。衍射数据分析表明，强烈的分子间π？π相互作用指导TAPB分子层之间插入多硝基芳族炸药（PNAC），这导致形成垂直重叠的-A-B-A-B-型π堆栈。 TNT和TNP都以1：1的摩尔比与TAPB的中心形成π相互作用，而mDNB通过外围环之间的堆积以1：3的化学计量形成复合物。晶格通过TAPB的氨基和PNAC的硝基之间的氢键（N→H··N和N→H···O）进一步稳定。 NMR和傅立叶变换红外光谱进一步提供了有关晶体系统中各种相互作用的存在的信息。由于π电子富集的性质和易于合成，三苯苯系统有望成为PNAC分析物共结晶的宿主候选物。

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