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高氮钝感含能化合物6-((2H-四唑-5-基)-氨基)-1,2,4,5-四嗪-3(2H)-酮:π-堆积和氢键作用(英)
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1.西北大学化工学院,陕西 西安 710069;2.故宫博物院,北京 100009

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6-((2H-tetrazol-5-yl)-amino)-1,2,4,5-tetrazin-3(2H)-one: High-nitrogen Insensitive Energetic Compound Stabilized by π-stacking and Hydrogen-bonding Interactions
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1.School of Chemical Engineering, Northwest University, Xi’an, 710069, China;2.Conservation Technology Department, the Palace Museum, Beijing 100009, China.

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    合成了6-((2H-四唑-5-基)-氨基)-1,2,4,5-四嗪-3(2H)-酮(TATzO)并通过红外光谱、元素分析、核磁和单晶X射线衍射对其结构进行了表征。单晶结构表明,TATzO·H2O属于正交晶系,空间群是Pnma,密度为1.730 g·cm-3。在非等温条件下,利用差示扫描量热法(DSC)和热重(TG-DTG)研究了TATzO的热分解行为并计算得到分解峰温、活化能(E)、指前因子(A)、热点火温度(Tbe)和热爆炸临界温度(Tbp),分别为230.46 ℃、169.03 kJ·mol -1、15.65 s-1、 213.75 ℃和 223.03 ℃。TATzO·H2O分解峰温和热爆炸临界温度与传统含能材料RDX相近,表明TATzO热稳定性较高。通过高斯03软件包设计等键反应计算生成焓(HOF),由Kamlet-Jacobs(K-J)方程计算爆速(D)和爆压(p)以评估爆轰性能。Dp分别为7757 m·s-1和25.74 GPa。落锤法测得TATzO撞击感度大于24 J。

    Abstract:

    6-((2H-tetrazol-5-yl)-amino)-1,2,4,5-tetrazin-3(2H)-one (TATzO) was synthesized and characterized by FT-IR, elemental analysis, 1H NMR and 13C NMR and single crystal X-ray diffraction. The single crystal structure solution indicates that a hydrate forms (TATzO·H2O) and it crystallizes in the orthorhombic Pnma space group with a density of 1.730 g·cm-3 at 296 K. The thermal behavior and thermal decomposition kinetic of TATzO·H2O were studied by differential scanning calorimetry (DSC) and thermogravimetry-derivative thermogravimetry (TG-DTG) methods. The thermal decomposition peak temperature is determined to be 230.46°C, indicating a similar thermal stability to cyclotrimethylenetrinitramine (RDX). The apparent activation energies (E) and pre-exponential constant (A) of the compound are 169.03 kJ·mol-1 and 15.65 s-1, respectively. The thermal ignition temperature (Tbe) and the critical temperature of thermal explosion (Tbp) is 213.75℃ and 223.03℃,respectively. The enthalpy of formation was theoretically calculated by Gaussian 03, and the detonation velocity (D) and detonation pressure (p) were calculated by the Kamlet-Jacobs (K-J) equation. The obtained D and p are 7757m·s-1 and 25.74 GPa, respectively. The impact sensitivity is larger than 24 J.

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张聪,陈湘,白杨,等.高氮钝感含能化合物6-((2H-四唑-5-基)-氨基)-1,2,4,5-四嗪-3(2H)-酮:π-堆积和氢键作用(英)[J].含能材料,2020,28(3):182-189. DOI:10.11943/CJEM2019067.
ZHANG Cong, CHEN Xiang, BAI Yang, et al. 6-((2H-tetrazol-5-yl)-amino)-1,2,4,5-tetrazin-3(2H)-one: High-nitrogen Insensitive Energetic Compound Stabilized by π-stacking and Hydrogen-bonding Interactions[J]. Chinese Journal of Energetic Materials, 2020, 28(3):182-189. DOI:10.11943/CJEM2019067.

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  • 收稿日期: 2019-03-15
  • 最后修改日期: 2019-09-11
  • 录用日期: 2019-05-06
  • 在线发布日期: 2019-09-02
  • 出版日期: 2020-04-03