高碘多含能基团取代化合物设计、合成及其反生物战剂效能研究

The proliferation of chemical biological weapons raises the possibility for terrorists to obtain them, destroy the bio-weapons acquired by terrorists can effectively prevent and combat terrorism. The high temperature of the post-detonation combustion from the explosion of traditional explosive is not enough to completely eliminate bio-angent, due to the high pressure produced by traditional explosive, unintended release of live bio-agents into the surrounding environment can occur. To address this problem, a new class of energetic compounds was designed by the introduction of both the iodo and energetic group into the same molecule which was expected to possess the capacity to kill the bio-agent and destroy the weapon as well. Several promising compounds including neutral compounds and salts were designed and synthesized, their structures were fully characterized by nuclear magnetic resonance spectroscopy (NMR), infrared spectroscopy, elemental analyzer and X-ray single crystal diffraction. Their thermal stability, vacuum stability, impact and friction sensitivities were measured, the detonation parameters and their detonation products were calculated. All those data could provide theoretical and experimental basis for their further application as bio-agents ingredients.

生化武器的扩散使恐怖分子具有了获取生物武器的可能性，彻底摧毁恐怖分子获取的生物武器，可以有效预防和打击恐怖主义。传统炸药爆炸产生的瞬间热效应不足以完全消灭武器携带的生物战剂，无法满足需求。本研究针对这一新需求，通过设计采用将含碘和含能基团引入同一反生物战剂化合物的方法使其同时具备杀菌能力和能量，在此基础上制备出具有潜在应用前景的高碘含能反生物战剂的中性化合物和盐类化合物，利用核磁，红外，元素分析以及X-射线单晶衍射仪并对其结构进行了分析表征，对其热稳定，真空安定性，摩擦和撞击感度进行了测试，最后通过计算获得其爆炸产物及爆轰参数。为其进一步在反生物战剂的应用提供理论参考和实验基础。

含能反生物战剂材料是今年来提出的一类新型的含能材料，高碘含能反生物战剂材料在分解或爆炸后不仅可以释放能量，还可以释放出单质碘作为强的杀菌剂，用于中和或杀死特定区域内的生物细菌。本项目围绕高碘含能反生物战剂杀菌效率和能量水平的两个关键因素，通过在化合物中适当引入硝基基团和采用将含碘化合物与含能化合物形成共晶的方式来提高化合物的能量水平，增加产气量，设计合成了系列同时含有含碘和含能基团的化合物，实现杀菌能力和能量水平的可调控性。取得了以下结果：.1）高碘含能化合物分子中增加碘的含量可以有效增加分解或爆炸产物中有效杀菌组分的含量，但同时也会降低化合物的整体能量水平；分子中氨基的引入可以有效提高目标化合物的生成焓，而硝基的引入，除了增加化合物的氧平衡，由于O…I卤键的作用使化合物具有较好的热稳定性和感度；.2）低浓度硝酸不利于碘代唑类的硝化，增加硝酸的浓度有利于硝化反应的进行，硝化反应是分步进行的，延长反应时间可使更多的碘代基团被硝基取代，甲基取代剂的引入可以增加邻位取代基的活性；.3）含碘化合物分子上的碘原子和另一配体化合物上强电负性元素容易形成卤键作用，使配体化合物分子发生交替规整排列进而形成共晶，高碘含能化合物共晶的形成利于改善化合物的感度、密度和提高能量水平。