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首页> 外文期刊>Crystal growth & design >Midway between Energetic Molecular Crystals and High-Density Energetic Salts: Crystal Engineering with Hydrogen Bonded Chains of Polynitro Bipyrazoles
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Midway between Energetic Molecular Crystals and High-Density Energetic Salts: Crystal Engineering with Hydrogen Bonded Chains of Polynitro Bipyrazoles

机译：高能量分子晶体和高密度能量盐之间的中途：与氢粘结链的聚硝基双吡唑链

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摘要

A new strategy for supramolecular synthesis of energetic salts is reported. It is still a challenge to address packing patterns and crystal morphologies of such materials due to the lack of reliable supramolecular synthons, which are applicable to polynitro substituted species. 3,5-Dinitro-4,4'-bipyrazole (1), 3,3',5-trinitro-4,4'-bipyrazole (2), and 3,3',5,5'-tetranitro-4,4'-bipyrazole (3) are excellent functional models that provide a higher degree of control over the structure by manipulating robust self-assembly molecular building blocks of lower dimensionality. A variety of K+, Cs+, and nitrogen-rich salts (e.g., ammonium, aminoguanidinium, hydrazinium, and hydroxylammonium) 4-17, prepared by single deprotonation of NH-acidic 1-3, are based upon polar anionic chains sustained with strong NH center dot center dot center dot N bonding of conjugate acidic and basic pyrazole/pyrazolate sites. A gradual increase of NH-acidity (dinitropyrazolyl > nitropyrazolyl pyrazolyl) productively contributes to the strength of NH center dot center dot center dot N bonds and reliability of such supramolecular synthon. New synthesized energetic materials were fully characterized by NMR (H-1, C-13, and N-14) spectroscopy, infrared spectroscopy, differential thermal analysis (DTA), and elemental analysis, and the heats of formation were calculated using the atomization method based on CBS-4 M enthalpies. Several detonation parameters, such as detonation pressure, velocity, and energy, were calculated by using the X-ray densities and the calculated standard molar enthalpies of formation. The sensitivities toward external stimuli were tested according to the BAM standards. In addition, the toxicity toward Vibrio fischeri bacteria of the monopotassium salt 9 center dot H2O is reported.
机译：报道了一种新的高能量盐的共分子合成的新策略。由于缺乏可靠的超分子合成器，解决这些材料的包装模式和晶体形态仍然是一个挑战，这适用于多硝基取代的物质。 3,5-二硝基-4,​​4'-双唑（1），3,3'，5-三硝基-4,​​4'-双唑（2）和3,3'，5,5'-四硝基-4， 4'-双吡唑（3）是优异的功能模型，通过操纵较低维度的鲁棒自组装分子结构块来提供更高的结构。通过单一的NH-酸性1-3取向酸化制备的各种K +，Cs +和富含富氮的盐（例如，铵，氨基胍，肼和羟基铵）4-17基于用强NH持续的极性阴离子链中心点中心点中心点N键合缀合物酸性和碱性吡唑/吡唑酸盐位点。逐渐增加NH-酸度（二硝基吡唑啉基>硝基吡唑基吡唑基）的高效促进NH中心点中心点中心点N键的强度和这种超分子合成的可靠性。新的合成能量材料通过NMR（H-1，C-13和N-14）光谱，红外光谱，差分热分析（DTA）和元素分析，以及使用雾化法计算地层的热量基于CBS-4M焓。通过使用X射线密度和计算的标准磨牙焓来计算几个爆轰参数，例如爆炸压力，速度和能量。根据BAM标准测试外部刺激的敏感性。此外，据报道，据报道了对单溶钾盐9中心点H2O的抗颤动的血管细菌的毒性。

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