基于氮杂[3.3.3]螺桨烷的含能化合物设计、合成及热行为研究

项目名称： 基于氮杂[3.3.3]螺桨烷的含能化合物设计、合成及热行为研究

项目编号： No.21503162

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 毕福强

作者单位： 西安近代化学研究所

项目金额： 21万元

中文摘要： 如何设计、构筑高能量密度含能化合物已成为各国研究者迫切要解决的重要问题之一。最新研究发现，氮杂[3.3.3]螺桨烷含能化合物是一类具有潜力的高能量密度含能化合物，但构效关系不清。国内外的研究结果和本项目申请者的预实验均表明含α-羰基硝胺结构的氮杂[3.3.3]螺桨烷含能化合物的水稳定性较差。本项目从新的角度设计了不含α-羰基硝胺结构的氮杂[3.3.3]螺桨烷含能化合物，拟通过性能预估研究，将能量性能、安全性能和化合物结构进行关联；开展合成及结构表征研究，获得准确的结构数据；进而开展氮杂[3.3.3]螺桨烷含能化合物的热行为研究，旨在获得不同含能基团对热分解机理的影响。最终，将理论和实验相结合，揭示氮杂[3.3.3]螺桨烷含能化合物的构效关系。本项目的研究将为氮杂[3.3.3]螺桨烷含能化合物的设计合成奠定理论和技术基础，也为新型高能量密度含能化合物研究提供新思路。

中文关键词： 理论设计；杂环合成；热分解行为

英文摘要： The design and development of new high energy density compounds(HEDC) have attracted considerable attention worldwide. Recently, it was found theoretically that energetic compounds base on aza[3.3.3]propellane may be potential candidates of HEDC, however, the structure-activity relationship of which is not clear. Results from both reference and our pre-experiment showed that aza[3.3.3]propellane compounds containing α-carbonyl nitramine stucture are easy to hydrolysis. To avoid that, new energetic compounds based on aza[3.3.3]propellane were designed in this project from a new angle. The effects of structure on energy performance and safety performance were studied by property prediction of those designed energetic compounds. Through studies on synthesis and characterization, the exact structures of aza[3.3.3]propellane compounds can be obtained. Furthermore, thermal analyses of aza[3.3.3]propellane compounds were performed to investigate those thermal decomposition mechanism. Finally, the structure-activity relationship of energetic compounds base on aza[3.3.3]propellane can be revealed by the combination of theoretical study and experimental results. The study results of this project will provide researches on aza[3.3.3]propellane compounds with theory and technology base, and give an excellent resolution to the development of new HEDC.

英文关键词： theoretical design;synthesis of heterocycle ;thermal decomposition