Zhai Lianjie, Bi Fuqiang, Luo Yifen, Wang Naixing, Zhang Junlin, Wang Bozhou
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an, 710065, China.
Technical Institute of Physics and Chemistry & University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing, 100190, China.
Sci Rep. 2019 Mar 13;9(1):4321. doi: 10.1038/s41598-019-39723-z.
It is of current development to construct high-performance energetic compounds by aggregation of energetic groups with dense arrangement. In this study, a hydrogen-free high-density energetic 3,4-bis(3-nitrofuroxan-4-yl)furoxan (BNTFO-I) was designed and synthesized in a simple, and straightforward manner. Its isomer, 3,4-bis(4-nitrofuroxan-3-yl)furoxan (BNTFO-IV), was also obtained by isomerization. The structures of BNTFO-I and BNTFO-IV were confirmed by single-crystal X-ray analysis for the first time. Surprisingly, BNTFO-I has a remarkable calculated crystal density of 1983 g cm at 296 K, which is distinctly higher than BNTFO-IV (1.936 g cm, 296 K), and ranks highest among azole-based CNO compounds yet reported. It is noteworthy that BNTFO-I exhibits excellent calculated detonation properties (v, 9867 m s, P, 45.0 GPa). The interesting configuration differences of BNTFO-I and BNTFO-IV provide insight into the design of new advanced energetic materials.
通过密集排列的含能基团聚集来构建高性能含能化合物是当前的研究热点。在本研究中，以简单直接的方式设计并合成了一种无氢的高密度含能化合物3,4-双(3-硝基呋咱-4-基)呋咱(BNTFO-I)。通过异构化反应还得到了其异构体3,4-双(4-硝基呋咱-3-基)呋咱(BNTFO-IV)。首次通过单晶X射线分析确定了BNTFO-I和BNTFO-IV的结构。令人惊讶的是，BNTFO-I在296 K时计算得到的晶体密度高达1.983 g/cm³，明显高于BNTFO-IV(1.936 g/cm³，296 K)，在已报道的基于唑类的CNO化合物中排名最高。值得注意的是，BNTFO-I表现出优异的计算爆轰性能(爆速v为9867 m/s，爆压P为45.0 GPa)。BNTFO-I和BNTFO-IV有趣的构型差异为新型先进含能材料的设计提供了思路。
