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Synthesis, Crystal Structure and Properties of 5,7-Diamino-8-nitrotetrazolo[1,5-c]pyrimidine
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Affiliation:

1.School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology;2.Military Representative Bureau of the Army Equipment Department in Xi''an, Xi''an , China

Fund Project:

Grant support:National Natural Science Foundation of China (No. 22305121)

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    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 raw material. The structure of 3 was 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 monoclinic system, space group P21/c, and the cell parameters are a=4.7331(3) Å, b=22.8991(13) Å, c=10.6580(6) Å, α=90°, β=99.758(2)°, γ=90°, V=1138.44(12) Å3Z=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, respectively. The impact and friction sensitivities of 3 are 22 J and 305 N, respectively.

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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,2025,33(5):433-439.
ZHANG Ai-ya, HU Jun-biao, HUANG Wei, et al. Synthesis, Crystal Structure and Properties of 5,7-Diamino-8-nitrotetrazolo[1,5-c]pyrimidine[J]. Chinese Journal of Energetic Materials,2025,33(5):433-439.

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History
  • Received:February 14,2025
  • Revised:April 14,2025
  • Adopted:April 09,2025
  • Online: April 14,2025
  • Published: May 25,2025