基于1，2，3，4-四嗪-1，3-二氧化物骨架的高能化合物设计

Development of excellent comprehensive functional high-energy compound can solve the shortage of destruction power of the commissioned ammunition, and improve the level of weapons and equipment performance. A computer-assisted explosive molecule design, a high flux filtration, and an analysis of reaction feasibility can accelerate the research and development of a new material, and increse the accomplishment and safety of a reaction process. 1,2,3,4 - tetrazine - 1,3 - dioxide is a novel style aromatic heterocycle with high density, high enthalpy of formation, and high detonation velocity. It can be an important structural unit used in high-energy compound..This project intends to combine the 1,2,3,4 - tetrazine - 1,3 - dioxide skeleton with the other energetic groups used combination principle, which can generate the molecular combinatorial libraries based on the smiles chemical expression method, and quickly generate a series of 1,2,3,4 - tetrazine - 1,3 - dioxide compounds used the advanced computer technology. Then the density, detonation velocity,stability and impact sensitivity can be predicted, and some excellent comprehensive functional high-energy compounds and viable synthetic routes to screen out independent development of energetic compound synthetic route design system.

综合性能优异的高能化合物的研制可以解决现役弹药毁伤威力严重不足的缺陷，提高武器装备的性能水平。计算机辅助分子设计、高通量筛选及合成可行性分析可以加快新材料的研发进程，提高成功率和安全性。1,2,3,4-四嗪-1,3-二氧化物是一种结构新颖的芳杂环，具有密度高、生成焓高、爆速高等优点，可作为组成高能化合物的重要结构单元之一。.本项目拟利用组合原理，采用基于smiles化学表达式生成含能化合物分子组合库的方法以1,2,3,4-四嗪-1,3-二氧化物为母体骨架，将其与其它含能骨架和基团组合，从而利用计算机先进技术快速生成一系列包含有1,2,3,4-四嗪-1,3-二氧化物的含能化合物，在此基础上对化合物密度、爆速、稳定性、撞击感度、安定性等进行预估，筛选出综合性能优异的高能1,2,3,4-四嗪-1,3-二氧化物，进一步在自主开发的含能化合物合成路线设计系统的指导下设计并挑选出可行的合成路线。