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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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    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.
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.

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History
  • Received:March 15,2019
  • Revised:September 11,2019
  • Adopted:May 06,2019
  • Online: September 02,2019
  • Published: March 25,2020