Tao Jingjing, Jin Bo, Chu Shijin, Peng Rufang, Shang Yu, Tan Bisheng
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology Mianyang 621010 China.
Institute of Chemical Materials, Chinese Academy of Engineering Physics Mianyang 621010 China.
RSC Adv. 2018 Jan 8;8(4):1784-1790. doi: 10.1039/c7ra11428a. eCollection 2018 Jan 5.
Combining a layer construction strategy with cocrystallization techniques, we designed and prepared a structurally unusual 1,1'-5,5'-bistetrazole-1,1'-diolate (BTO) based energetic cocrystal, which we also confirmed by single-crystal X-ray diffraction and powder-crystal X-ray diffraction. The obtained cocrystal crystallizes in a triclinic system, -1 space group, with a density of 1.72 g cm. The properties including the thermal stability, sensitivity and detonation performance of the cocrystal were analyzed in detail. In addition, the thermal decomposition behavior of the cocrystal was studied by differential calorimetry and thermogravimetry tandem infrared spectroscopy. The results indicated that the cocrystal exhibits strong resistance to thermal decomposition up to 535.6 K. The cocrystal also demonstrates a sensitivity of >50 J. Moreover, its formation enthalpy was estimated to be 2312.0 kJ mol, whereas its detonation velocity and detonation pressure were predicted to be 8.213 km s and 29.1 GPa, respectively, by applying K-J equations. Therefore, as expected, the obtained cocrystal shows a good comprehensive performance, which proves that a high degree of layer-by-layer stacking is essential for the structural density, thermal stability and sensitivity.
通过将层状结构策略与共结晶技术相结合，我们设计并制备了一种结构异常的基于1,1'-5,5'-双四唑-1,1'-二醇盐（BTO）的含能共晶体，我们还通过单晶X射线衍射和粉末晶体X射线衍射对其进行了确认。所得共晶体结晶于三斜晶系，空间群为-1，密度为1.72 g/cm³。详细分析了该共晶体的热稳定性、感度和爆轰性能等性质。此外，通过差示量热法和热重法串联红外光谱研究了该共晶体的热分解行为。结果表明，该共晶体在高达535.6 K时表现出很强的抗热分解能力。该共晶体的感度也大于50 J。此外，通过应用K-J方程，其生成焓估计为2312.0 kJ/mol，而其爆速和爆压预计分别为8.213 km/s和29.1 GPa。因此，正如预期的那样，所得共晶体表现出良好的综合性能，这证明高度的层层堆积对于结构密度、热稳定性和感度至关重要。
