4,7-二氨基三唑并[4,5-d]哒嗪基自组装含能材料的合成、晶体结构及性能  

Synthesis,Crystal Structure and Properties of 4,7-Dinitramino-triazolo[4,5-d]pyridazine Based Self-assembled Energetic Materials

作　　者：杨雅麟 屈智慧 李馨宇 杜慧英 秦逸枫 伍波 王康才[3] YANG Ya-lin;QU Zhi-hui;LI Xin-yu;DU Hui-ying;QIN Yi-feng;WU Bo;WANG Kang-cai(State Key Laboratory of Environment-friendly Energy Materials,Southwest University of Science and Technology,Mianyang Sichuan 621010,China;School of Life Science and Engineering,Southwest University of Science and Technology,Mianyang Sichuan 621010;Institute of Chemical Materials,CAEP,Mianyang Sichuan 621900,China)

机构地区：[1]西南科技大学环境友好能源材料国家重点实验室,四川绵阳621010 [2]西南科技大学生命科学与工程学院,四川绵阳621010 [3]中国工程物理研究院化工材料研究所,四川绵阳621900

出　　处：《火炸药学报》2024年第10期881-889,I0001,共10页Chinese Journal of Explosives & Propellants

基　　金：四川省自然科学基金(No.2024NSFSC0287)。

摘　　要：为了探索工艺简单、性能调控空间大的合成方法,获得性能优良的含能化合物,以2,3-二氨基-2-丁烯二腈为原料,经环化、加成等步骤合成了4,7-二氨基三唑并[4,5-d]哒嗪(DATP),再进一步与硝酸、高氯酸和碘酸通过非共价键自组装策略合成了3种新型含能化合物(化合物3~化合物5);采用核磁共振谱、X-射线单晶衍射分析对其结构进行表征,并测试其热稳定性和机械感度;并运用EXPLO5 V6.05.02软件计算得到化合物的爆轰性能。结果表明,4,7-二氨基三唑并[4,5-d]哒嗪硝酸盐(化合物3,T_(d)=229.1℃)和高氯酸盐(化合物4,T_(d)=220.5℃)表现出良好的热稳定性;3种化合物(化合物3、化合物4和化合物5)的理论爆速分别为7435、7472和5877 m/s,理论爆压分别为19.9、21.9和17.8 GPa,计算得出的比冲分别为195、205和151 s。其中4,7-二氨基三唑并[4,5-d]哒嗪高氯酸盐(化合物4)撞击感度(IS>40 J)低于RDX和3,6,7-三氨基-7H-[1,2,4]三唑并[4,3-b][1,2,4]三唑高氯酸盐(TATOT·ClO_(4)),且3种化合物的摩擦感度均低于或与RDX的摩擦感度相当。In order to develop the synthetic method with facile process and large performance regulating space,and generate energetic compounds with excellent performance,4,7-diaminotriazolo[4,5-d]pyridazine(DATP)was synthesized through cyclization and addition reactions by using 2,3-diamino-2-butenedinitrile as raw material.Moreover,three new energetic compounds were synthesized via non-covalent self-assembly of DATP with nitric acid,perchloric acid,and iodic acid.Their structures were characterized using NMR spectrum and single crystal X-ray diffraction.The thermal performance and mechanical sensitivity were also measured.The detonation performances were predicted by EXPLO5 V6.05.02.The results indicate that 4,7-dinitramino-triazolo[4,5-d]pyridazine nitrate(compound 3)and 4,7-dinitramino-triazolo[4,5-d]pyridazine perchlorate(compound 4)exhibit good thermal stability with the decomposition temperature of 229.1℃and 220.5℃,respectively.Their theoretical detonation velocities are 7435 m/s(compound 3),7472 m/s(compound 4),and 5877 m/s(compound 5),while the detonation pressures are 19.9 GPa(compound 3),21.9 GPa(compound 4),and 17.8 GPa(compound 5),respectively.The specific impulse of compounds 3—5 were calculated to be 195,205 and 151 s,respectively.The impact sensitivity of compound 4(IS>40 J)is lower than that of RDX and 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazolium(TATOT·ClO_(4)).The friction sensitivity of three compounds are lower than or comparable to that of RDX.

关 键 词：有机化学 含能材料 4 7-二氨基三唑并[4 5-d]哒嗪 自组装 热稳定性 爆轰性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O62[理学—有机化学]