新型氮杂稠环芳香烃单质炸药的设计与合成

The development of novel single-component explosives with high energy density and excellent safety is the intensely-pursued goal in the field of energetic materials. For the research and development of CHNO-based high explosives, the difficulty that faces us today is how to solve the contradictory problem between high energy and low sensitivity. This project aims to the molecular design and synthesis of new N-heterocyclic fused aromatic single-component explosives. Through rationally designing and synthesizing thermally-stable N-heterocyclic fused aromatic frameworks with planar conjugated structure and high heats of formation, we will strive for breakthroughs in some key technologies including the construction of N-heterocyclic fused aromatic skeletons and the precise introduction of functional groups. With the aim of achieving the balance between high detonation performance and good safety of new explosive molecules, we will try to develop novel high-performance single-compound explosives with high energy and low sensitivity by regulating their energy, sensitivity and stability from both the molecular and crystal levels. In order to obtain the relationship between molecular structure, energy and safety, further studies on their energy and sensitivity properties will be emphasized. The successful implementation of this project will enrich the design theory of N-heterocyclic fused aromatic single-component explosives, the synthetic technologies as well as a better understanding of the energy-safety relationships. This study has important significance for the development of novel low-insensitivity single-component explosives.

发展高能量密度和安全性能优异的新型单质炸药是含能材料研究领域追求的目标。如何有效解决炸药分子能量与安全性的内在矛盾，是当前研发CHNO类高能低感单质炸药面临的难题。本项目拟开展新型氮杂稠环芳烃类单质炸药设计和合成研究，通过合理设计具有平面大π键结构、高生成焓和高稳定性的氮杂稠环芳香烃类单质炸药和开展合成研究，突破炸药合成中的稠环骨架搭建、基团定向引入等关键技术，从分子和晶体两个层面对炸药的能量、感度和稳定性进行统筹协调，突破传统炸药能量与安全性之间的制约关系，构建综合性能优异的新型稠环类高能低感炸药分子，开展其能量与安全性能研究，获得结构-能量-安全性之间的内在关系和影响规律。本项目的开展将丰富稠环类单质炸药的分子设计理论、合成技术及能量与安全性关系等方面的研究，对于当前高能低感单质炸药的发展具有积极的意义。

发展高能低感的新型单质炸药是当前含能材料领域的重要研究方向。如何有效协调能量与感度之间的匹配性关系，是本项目重点要解决的科学难题。围绕这一关键科学问题，本项目开展了基于氮杂稠环骨架的新型单质炸药设计与合成研究，综合考虑引入强分子内/分子间氢键、晶体π-π堆积等设计方法，合理设计了5类具有平面共轭结构、高生成焓和高稳定性的氮杂稠环骨架，开发了包括氧化1,2,3-三嗪在内的稠环构建策略及合成方法学，突破了稠环骨架高效引入致爆基团、稳定化基团等关键技术，合成获得了40余种新型氮杂稠环炸药分子。采用核磁、质谱、单晶X射线衍射等手段对其结构进行了表征，获得了分子物化性质与爆轰性能等数据；利用理论计算与实验结合的方法深入分析了结构与性能之间的内在关系，揭示了此类化合物能量与感度的适配性关系。其中，自主研发的ICM-103是一种极具工业应用潜力的绿色起爆药，正在开展应用推广。本项目的研究加深了对新型氮杂稠环炸药的设计、合成、能量、安全性及其构效关系的理解，为新型高性能炸药分子的创制提供了重要的理论依据和技术支撑，具有重要的科学意义。在本项目的支持下，研究成果在国内外发表研究论文 19 篇，其中14篇为中科院一区论文，申请中国发明专利3项，申请美国专利1项。