吡嗪 1,4-二氧化物本身是一种多产的共晶形成剂和含能材料,Crystal Growth & Design

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吡嗪 1,4-二氧化物本身是一种多产的共晶形成剂和含能材料
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-01-01 , DOI: 10.1021/acs.cgd.3c01146
Konstantin A. Monogarov ₁ , Igor N. Melnikov ₁ , Irina A. Vatsadze ₂ , Igor L. Dalinger ₂ , Ivan V. Ananyev ₃ , Nikita V. Muravyev ₁

Affiliation

1,4-二氧化吡嗪 (PZDO) 是一种在共晶设计中经常用作共形成剂的化学品。它有两个氮氧化物碎片，表明存在潜在危险，但我们在之前的文献中没有找到有关它的信息。因此，我们研究了标题化合物的热行为、热化学性质和机械敏感性。我们证明该材料在标准冲击测试中在一定的跌落能量下会爆炸。根据其计算的能量势水平，PZDO 接近基准三硝基甲苯。我们利用热分析方法筛选了十种与 PZDO 形成共晶的含能材料，并预测了三种新型共晶。然而，由于 PZDO 和其他组分在常见溶剂中的溶解度存在显着差异，我们未能通过传统方法生长 X 射线质量的晶体。最终通过再升华（预形成的彗熔体真空再凝结）制备了两种合适的粗大共晶3,4-二硝基吡唑/PZDO和3,5-二硝基吡唑/PZDO，并报道了其X射线结构。总的来说，我们将 PZDO 描述为一种高能材料，并强调了与该化合物相关的潜在风险。通过气相途径制备共晶虽然费力，但当传统（通过溶液）方法失败时可能是有效的。

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Pyrazine 1,4-Dioxide is a Prolific Cocrystal Former and Energetic Material Itself

Pyrazine 1,4-dioxide (PZDO) is a chemical frequently employed as a coformer in cocrystal design. It has two N-oxide fragments that signify potential hazards, but we found no information about it in prior literature. Therefore, we investigate the thermal behavior, thermochemical properties, and mechanical sensitivity of the title compound. We demonstrate that the material explodes in standard impact tests at a certain drop energy. By the level of its computed energetic potential, PZDO approaches benchmark trinitrotoluene. We screened ten energetic materials for cocrystal formation with PZDO using thermal analysis methods and predicted three novel cocrystals. However, we failed to grow the X-ray quality crystals by the conventional approach due to significantly differing solubility of PZDO and other components in common solvents. Two suitable coarse cocrystals of 3,4-dinitropyrazole/PZDO and 3,5-dinitropyrazole/PZDO were finally prepared by resublimation (vacuum recondensation of preformed comelt), and its X-ray structure is reported. Overall, we characterize PZDO as an energetic material and highlight the potential risks associated with the compound. The preparation of cocrystals via the gas phase route, although laborious, may be effective when the traditional (via solution) approach fails.

更新日期：2024-01-01

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