新型呋咱醚含能化合物结构设计、合成及性能研究

Furazanyl ether compounds ,which have high energy density, high enthalpy, low melting point and excellent plasticity, were widely used in melt-cast explosive or propellant as plasticizer . 3 - 5 kinds of optimum structures compounds would be obtained by the theoretical calculation of designed 12 kinds of new furazanyl ether compounds . 3 - 5 kinds of optimum structures compounds would be synthesized by Carlo's acid oxidation and nitrate etherization. In order to obtain the reliable characteristics of furazanyl ether compounds , the physic-chemistry ,the detonation performances, the compatibilities and the thermal decomposition mechanisms of these compounds would be thoroughly studied. The performances of these compounds would be obtained using the method of theoretical ertrapolation under true density. The descriptors of furazanyl ether compounds would be calculated, and the QSAR model for these compounds would be established through a variety of algorithm.

呋咱醚含能化合物具有能量密度高、生成焓大、熔点低、增塑性好等特点，可作为熔铸炸药的液相载体与推进剂的增塑剂使用。本项目拟自行设计新型呋咱醚含能化合物12种，通过量子化学计算与性能预估，筛选出3-5种性能优异的分子结构；设计目标化合物合成路线，突破Caro's acid氧化、硝基醚化等关键技术，合成出3-5种具有自主知识产权的呋咱醚含能化合物；开展呋咱醚含能化合物物化与爆轰性能、相容性以及热分解机理等研究，获得可靠的性能基础数据；在实测性能数据的基础上，采用理论外推的方法获得真密度下的性能数据，并计算出呋咱醚含能化合物的描述符，通过各种算法建立性能与结构的构效关系模型；开展呋咱醚含能化合物的应用基础研究，为进一步应用研究奠定基础。

呋咱醚含能化合物具有能量密度高、熔点低、生成焓大、增塑性好等特点，可作为熔铸炸药的液相载体与推进剂的增塑剂使用。本项目自行设计了13种新型呋咱醚含能化合物，通过量子化学计算与性能预估，筛选出7种性能较好的目标化合物分子结构，获得了目标化合物的性能预估数据；设计了目标化合物合成路线，突破了Caro's acid氧化、硝基醚化等关键技术，合成出7种呋咱醚含能化合物，其中4种具有自主知识产权；首次获得了8种含能化合物的单晶和晶体结构数据；通过DSC、TG等热分析手段，完成了6种新型呋咱醚含能化合物的热性能研究，结果表明此类化合物具有较低的熔点和较好的热稳定性；采用实验与量子化学方法相结合，获得了4种已成功合成的呋咱醚化合物的物化及爆轰性能数据，为进一步开展呋咱醚含能化合物的应用探索研究奠定了基础。