丹蒽醌-镁配合物的模拟计算、合成及抗老化性能

Simulation calculation,synthesis and anti-aging properties of chrysazin-Mg complex

通过控制沉淀法合成了丹蒽醌-镁配合物,采用元素分析、红外光谱、紫外光谱、X-射线衍射、热重对样品进行了表征,通过老化实验考察了其抗湿性能;运用Gaussian密度泛函理论对丹蒽醌-镁配合物进行结构优化及模拟。结果表明:制备的丹蒽醌-镁配合物镁含量4.94%,产率88%,无氢氧化镁杂相;经72 h加速老化评价,可以看出添加丹蒽醌-镁配合物的药柱形状完好,无开裂,符合燃烧稳定剂的应用需求。通过模拟计算获得了光谱性质和稳态结构,中心镁处于六配位八面体构型,配体为“头对头”排列与镁连接,两个结晶水位于丹蒽醌平面上下两端,饱和配位态镁较好地解释了具有良好的抗湿性能。

The chrysazin-Mg complex was synthesized by controlled precipitation method in this article.The samples were characterized by elemental analysis,infrared spectrum,ultraviolet spectrum,X-ray diffraction and thermogravimetric analysis.The moisture resistance of the compound was investigated by aging experiment.The structure of chrysazin-Mg complex was optimized and simulated by Gaussian density functional theory.The results show that magnesium content of the chrysazin-Mg complex is about 4.94%without impurity of Mg(OH)2,and the yield was 88%.After 72 h accelerated aging evaluation,it can be seen that the shape of the powder column with chrysazin-Mg complex is intact without cracking phenomenon,which meets the application requirement of solid propellant combustion stabilizer.The spectral properties and steady-state structure of the complex were obtained by the simulation calculation.The central magnesium was in a hexagonal octahedral configuration,the chrysazin-Mg was connected to magnesium in a"head-to-head"arrangement,the two crystal waters were located on both sides of the chrysazin plane,and the central magnesium was in a saturated coordination state,which explained the good moisture resistance.