ABSTRACT 3-Nitramino-6-hydroxy-1,2,4,5-tetrazine (NHTZ) and its alkaline earth metal salts (Mg2+(1), Ca2+(2), Sr2+(3), Ba2+(4)) were prepared via 3,6-dinitramino-1,2,4,5-tetrazine for the first time. The electrostatic potentials and HOMO-LUMO orbitals of them were computed to better understand the electronic structure of NHTZ. Structures of the four alkaline earth metal salts were confirmed by elemental analysis, IR spectroscopy, and single-crystal X-ray diffraction. Structural analysis revealed that all compounds have differently dimensional structures, increasing with the radius of metal atoms. Compounds 3 and 4 can be classified as coordination polymers due to their structural features. As the only 3D polymeric structure in this series, compound 4 possesses the highest density and best thermal stability in these compounds. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) measurement shows the excellent thermal stability of these salts, with the thermal decomposition temperatures of 291.1°C (1), 294.1°C (2), 294.9°C (3) and 324.7°C (4). Heat of formation and sensitivity of the four salts were investigated, which suggest 4 as a potential heat-resistant energetic compound instructions for authors.

中文翻译：

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3-硝基-6-羟基-1,2,4,5-四嗪及其碱土金属盐：平衡含能化合物能量密度和安全性的有效策略

摘要 制备了 3-硝基-6-羟基-1,2,4,5-四嗪 (NHTZ) 及其碱土金属盐 (Mg2+(1), Ca2+(2), Sr2+(3), Ba2+(4))首次通过 3,6-dinitramino-1,2,4,5-tetrazine。计算了它们的静电势和 HOMO-LUMO 轨道，以更好地了解 NHTZ 的电子结构。通过元素分析、红外光谱和单晶 X 射线衍射证实了四种碱土金属盐的结构。结构分析表明，所有化合物都具有不同的尺寸结构，随着金属原子半径的增加而增加。化合物 3 和 4 因其结构特征可归类为配位聚合物。作为该系列中唯一的 3D 聚合物结构，化合物 4 在这些化合物中具有最高的密度和最佳的热稳定性。差示扫描量热法 (DSC) 和热重分析 (TGA) 测量显示这些盐具有出色的热稳定性，热分解温度分别为 291.1°C (1)、294.1°C (2)、294.9°C (3) 和 324.7 ℃ (4)。研究了四种盐的形成热和敏感性，这表明4是作者的潜在耐热高能化合物说明。