Abstract Crystal structure prediction and characterization data have been computed for two novel carbon-free energetic compounds, namely 1,4,2,3,5,6-dioxatetrazinane (DOTZ) and its 2,5-dinitro derivative (DNDOTZ). Dynamic and mechanical stability of these crystalline materials at ambient pressure has been confirmed. Ab initio molecular dynamics simulations confirmed thermal stability of DOTZ at 298 K and of DNDOTZ at 77 K. A comprehensive spectral characterization (IR, Raman, UV/Vis, NMR) has been performed to provide information for future experimental identification. The parent molecule exhibits powerful detonation properties, which exceed those of most compounds hitherto obtained experimentally or predicted theoretically. Meanwhile, DNDOTZ is predicted to be an effective solid oxidant for common explosives with negative oxygen balance, such as TNT, TNB, DATB, and TATB. Such mixtures demonstrate better propulsive properties than corresponding mixtures of these explosives with gaseous oxygen. By virtue of its zero oxygen balance, the only detonation products of DOTZ are environmentally friendly molecular nitrogen and water. Therefore, this compound is of great potential interest for further energetic applications.

中文翻译：

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炸药建模：1,4,2,3,5,6-二氧杂四嗪烷作为一种具有增强性能的新型绿色含能材料

摘要 计算了两种新型无碳高能化合物的晶体结构预测和表征数据，即 1,4,2,3,5,6-二氧杂四嗪 (DOTZ) 及其 2,5-二硝基衍生物 (DNDOTZ)。这些结晶材料在环境压力下的动态和机械稳定性已得到证实。从头算分子动力学模拟证实了 DOTZ 在 298 K 和 DNDOTZ 在 77 K 的热稳定性。已经进行了全面的光谱表征（红外、拉曼、紫外/可见光、核磁共振）以为未来的实验鉴定提供信息。母体分子表现出强大的爆炸特性，超过了迄今为止通过实验获得或理论上预测的大多数化合物的爆炸特性。同时，预测DNDOTZ是一种有效的氧负平衡常见炸药的固体氧化剂，如 TNT、TNB、DATB 和 TATB。与这些炸药与气态氧的相应混合物相比，这种混合物表现出更好的推进性能。凭借其零氧平衡，DOTZ 的唯一爆炸产物是环保分子氮和水。因此，这种化合物对于进一步的能量应用具有很大的潜在兴趣。