CHINESE JOURNAL OF ENERGETIC MATERIALS
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奇特氟效应:一个有效构筑不敏感含能材料的重要因素(英)
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作者单位:

1.四川轻化工大学化学与环境工程学院;2.中国农业大学应用化学系

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基金项目:

国家自然科学基金资助(22005206, 22075318),四川省科技厅资助(2022NSFSC1209, 2022NSFSC0219),钒钛资源综合应用四川省重点实验室开放项目(2021FTSZ08), 四川轻化工大学科技创新项目(2022RC11, H92307), 大学生创新创业训练计划项目(202310622009)


Intriguing Fluorine Effect: An Important Factor for Effective Construction Insensitive Energetic Materials
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1.School of Chemistry and Environmental Engineering,Sichuan University of Science & Engineering;2.Department of Applied Chemistry,China Agricultural University

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    摘要:

    研究设计、合成并表征了化合物5,7-二(三氟甲基)-2-(二硝甲基)-[1,2,4]三唑[1,5-a]嘧啶(1)。采用差示扫描量热仪、高斯03及EXPLO5 v6.05软件分别测试或计算了其热性能、生成焓和爆轰性能,并通过Hirschfeld表面分析、2D指纹图谱、静电势(ESP)对化合物1和已报道的偕二硝甲基含能化合物进行了对比研究。结果表明,化合物1具有较低的机械感度,其撞击感度>40 J, 摩擦感度>360 N,这与已报道的CHON型偕二硝甲基含能化合物的敏感性有很大不同。单晶堆积及分子间作用力的计算结果表明化合物1中的卤键(C—F…X)能够有效打断分子之间O…O相互作用的生成。此外,由于三氟甲基的存在,化合物1展示出较为优越的静电势值和静电势偏移值,从而使其比其它偕二硝甲基含能化合物更加稳定。

    Abstract:

    The compound 5,7-bis(trifluoromethyl)-2-(dinitromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (1) was designed, synthesized, and thoroughly characterized. Thermal properties were determined using Differential Scanning Calorimetry (DSC), while Gaussian 03 and EXPLO5 v6.05 programs were employed to calculate the heat of formation and detonation properties of compound 1, respectively. In addition, a comparative analysis of Hirschfeld surface, 2D fingerprint and electrostatic potentials (ESP) was conducted between compound 1 and other known dinitromethyl-containing compounds in this study. The result demonstrate that compound 1 exhibits exceptional insensitivity (IS > 40 J, FS > 360 N) toward external stimuli compared to other dinitromethyl-containing compounds. Furthermore, the presence of halogen bonding (C—F⋅⋅⋅X) effectively disrupts the formation of O…O interactions in energetic materials and leads to a favourable distribution of electrostatic potentials. This finding provides valuable insights for the development of novel insensitive energetic materials.

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余沛东,刘强强,丁小勇,等.奇特氟效应:一个有效构筑不敏感含能材料的重要因素(英)[J].含能材料, 2024, 32(6):641-650. DOI:10.11943/CJEM2024061.
YU Pei-dong, LIU Qiang-qiang, Ding Xiao-yong, et al. Intriguing Fluorine Effect: An Important Factor for Effective Construction Insensitive Energetic Materials[J]. Chinese Journal of Energetic Materials, 2024, 32(6):641-650. DOI:10.11943/CJEM2024061.

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历史
  • 收稿日期: 2024-02-19
  • 最后修改日期: 2024-04-21
  • 录用日期: 2024-04-14
  • 在线发布日期: 2024-04-18
  • 出版日期: 2024-06-25