CHINESE JOURNAL OF ENERGETIC MATERIALS
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含四唑多环自组装含能化合物的合成、晶体结构及性能
作者:
作者单位:

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.南京工业大学安全科学与工程学院, 江苏 南京 211800

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基金项目:

四川省自然科学基金(2024NSFSC2029)


Synthesis, Crystal Structures and Properties of Tetrazole Based Polycyclic Self-Assembled Energetic Compounds
Author:
Affiliation:

1.State Key Laboratory of Environment-friendly Energy Materials, Southwest University of Science and Technology, Mianyang 621010, China;2.School of life science and engineering, Southwest University of Science and Technology, Mianyang 621010, China;3.College of Safety Science and Engineering, Nanjing Tech University, Nanjing 211800, China

Fund Project:

Grant Support: Natural Science Foundation of Sichuan Province(No. 2024NSFSC2029)

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    摘要:

    多环富氮含能化合物因其在构建低机械感度、良好热稳定性和高密度新型含能分子方面的独特优势,而备受国内外研究人员关注。研究将四唑环接入稠环中构建新型多环富氮骨架,利用其作为高能有机燃料和氢键供体,进一步与富有氢键受体的氧化性结构单元HClO4通过非共价键自组装,合成了3种不含结晶水的新型多环自组装含能化合物——7-氨基-6-(2H-四唑-5-基)-吡唑并[1,5-a]嘧啶高氯酸盐(1),7-氨基-6-(2H-四唑-5-基)-[1,2,4]三唑并[1,5-a]嘧啶高氯酸盐(2)和2,7-二氨基-6-(2H-四唑-5-基)-[1,2,4]三唑并[1,5-a]嘧啶高氯酸盐(3采用核磁共振谱(H NMR)、X-射线单晶衍射(XRD)分析对其结构进行表征,利用差示扫描量热仪-热重联用(DSC-TG)和BAM法测试其热稳定性和机械感度,并运用Gaussian 09程序和EXPLO5 V6.05.02预测其爆轰性能。结果表明,3种化合物均有较高的晶体密度(密度ρ: 1.75~1.86 g·cm-3)、良好的热稳定性(热分解起始温度Td: 184~260 ℃)和爆轰性能(爆速v: 7343~7570 m·s-1; 爆压p: 21.1~22.8 GPa),优于传统炸药三硝基甲苯(TNT)。其中化合物1(撞击感度IS>40 J,摩擦感度FS=216 N)和化合物3IS=25 J,FS=240 N)展现出低的机械感度。

    Abstract:

    Polycyclic energetic compounds with high nitrogen content have attracted much attention owing to their distinctive advantages in constructing novel energetic molecules with low mechanical sensitivity, good thermal stability and high density. The construction of polycyclic skeletons involves the incorporation of tetrazole into fused heterocycle, serving as high-energy organic fuel and hydrogen bond donors. Three self-assembled non-hydrated energetic compounds, namely 7-amino-6-(2H-tetrazol-5-yl)-pyrazolo[1,5-a]pyrimidine (1), 7-diamino-6-(2H-tetrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine perchlorate (2), and 2,7-diamino-6-(2H-tetrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine perchlorate (3 were synthesized through noncovalent self-assembly of polycyclic skeleton with the oxidizing structural unit HClO4 rich in hydrogen bond acceptors. The structural characterization employed nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction, while thermal behaviors and mechanical sensitivities were determined by differential scanning calorimetry-thermogravimetry and BAM methods. Detonation performances were predicted utilizing the Gaussian 09 program and EXPLO5 V6.05.02. The results show that three compounds exhibit high crystal densities (ρ: 1.75-1.86 g·cm-3), good thermal stabilities (decomposition temperature (onset): 184-260 ℃), and good detonation performances (detonation velocity: 7343-7570 m·s-1; detonation pressure: 21.1-22.8 GPa), surpassing those of traditional explosives trinitrotoluene (TNT). Both compound 1 (impact sensitivity (IS) > 40 J, friction sensitivity (FS)=216 N) and compound 3IS=25 J, FS=240 N) exhibit low mechanical sensitivity.

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引用本文

杨雅麟,秦逸枫,夏江璐,等.含四唑多环自组装含能化合物的合成、晶体结构及性能[J].含能材料, 2024, 32(6):591-600. DOI:10.11943/CJEM2024006.
YANG Ya-lin, QIN Yi-feng, XIA Jiang-lu, et al. Synthesis, Crystal Structures and Properties of Tetrazole Based Polycyclic Self-Assembled Energetic Compounds[J]. Chinese Journal of Energetic Materials, 2024, 32(6):591-600. DOI:10.11943/CJEM2024006.

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  • 收稿日期: 2024-01-03
  • 最后修改日期: 2024-02-01
  • 录用日期: 2024-01-25
  • 在线发布日期: 2024-01-30
  • 出版日期: 2024-06-25