CHINESE JOURNAL OF ENERGETIC MATERIALS
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5,7-二氨基-8-硝基四唑并[1,5-c]嘧啶的合成、晶体结构与性能
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1.南京理工大学化学与化工学院;2.陆军装备部驻西安地区军事代表局

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国家自然科学基金项目(面上项目,重点项目,重大项目)


Synthesis, Crystal Structure and Properties of 5,7-Diamino-8-nitrotetrazolo[1,5-c]pyrimidine
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1.School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology;2.Military Representative Bureau of the Army Equipment Department in Xi'3.'4.an

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    摘要:

    以2,4-二氨基-6-氯嘧啶(1)为原料,经过硝化、环加成两步反应合成了5,7-二氨基-8-硝基四唑并[1,5-c]嘧啶(3),利用核磁共振波谱仪(NMR)、傅里叶红外光谱仪(FT-IR)、元素分析仪(EA)和X-射线单晶衍射仪(SC‐XRD)对其进行了结构表征。采用差示扫描量热(DSC)和热重(TG)方法分析了其热分解行为,通过Gaussian和Explo5软件计算了其爆轰性能,利用BAM撞击感度仪和摩擦感度仪获得了其感度特性。结果表明,化合物3·DMSO的晶体属于单斜晶系,空间群为P21/c,晶胞参数为a = 4.7331(3) ?,b = 22.8991(13) ?,c = 10.6580(6) ?,α = 90°,β = 99.758(2)°,γ = 90°,V = 1138.44(12) ?3Z = 4,晶体密度为1.600 g·cm-3(296 K)。其理论爆速和爆压分别为8570 m·s-1和28.2 GPa,撞击感度为22 J,摩擦感度为305 N。

    Abstract:

    5,7-Diamino-8-nitrotetrazolo[1,5-c]pyrimidine (3) was synthesized by a two-step reaction of nitration and cycloaddition using 2,4-diamino-6-chloropyrimidine (1) as a raw material, and was structurally characterized by Nuclear Magnetic Resonance Spectrometer (NMR), Fourier Transform Infrared Spectrometer (FT-IR), Elemental Analyzer (EA) and Single Crystal X-ray Diffractometer (SC-XRD). The thermal behavior of 3 was analyzed by Differential Scanning Calorimeter (DSC) and Thermogravimetric (TG). The detonation properties were calculated by Gaussian and Explo5. The sensitivities were measured using BAM Impact and Friction Sensitivity Testers. The results show that the crystal of compound 3·DMSO belongs to the monoclinic crystal system with the space group P21/c and the cell parameters are a = 4.7331(3) ?, b = 22.8991(13) ?, c = 10.6580(6) ?, α = 90°, β = 99.758(2)°, γ = 90°, V = 1138.44(12) ?3, Z = 4. The crystal density is 1.600 g·cm-3 (296 K). The theoretical detonation velocity and pressure of 3 are 8570 m·s-1 and 28.2 GPa. The impact and friction sensitivities of 3 are 22 J and 305 N.

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张艾雅,胡俊彪,黄伟,等. 5,7-二氨基-8-硝基四唑并[1,5-c]嘧啶的合成、晶体结构与性能[J]. 含能材料,DOI:10.11943/CJEM2025034.

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  • 收稿日期: 2025-02-14
  • 最后修改日期: 2025-04-07
  • 录用日期: 2025-04-09
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