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<p>A series of energetic ionic liquids (EILs) based on 1-alkyl-4-amino-1,2,4-triazolium demonstrate exceptional structural and thermal stability. Understanding the mechanism that underlies this stability provides valuable insights for the design of novel energetic materials. Herein, we synthesized several EILs, including 1-alkyl-4-amino-1,2,4-triazolium nitrate, 1-butyl-4-amino-1,2,4-triazolium perchlorate, dicyandiamide, 3,5-diamino-1,2,4-triazole, and 2,4,5-trinitroimidazole derivatives. We verified their structures through <sup>1</sup>H NMR analysis and subsequently characterized them using FT-IR spectroscopy, comparing the obtained results with theoretical IR spectra. To deeply investigate the structural and thermal stability of these EILs, density functional theory (DFT) calculations were employed to acquire stable molecular structures, chemical bond rupture energies, ion-pair interaction energies, and electronic structures. The results demonstrate that these EILs possess highly stable molecular configurations. The thermal decomposition temperature (<i>T</i><sub>d</sub>) of [BATZ]NO<sub>3</sub>, [BATZ]ClO<sub>4</sub>, [BATZ]N(CN)<sub>2</sub>, [BATZ][2,4,5-TNI], and [BATZ][3,5-DNTZ] exhibited an increase as the strength of intermolecular interactions increased. Their thermal decomposition temperatures range from 413 to 505&#xa0;K. [BATZ]N(CN)<sub>2</sub> possessed the lowest <i>T</i><sub>d</sub> (456.0&#xa0;K). [BATZ]ClO<sub>4</sub> demonstrated superior structural stability and the highest <i>T</i><sub>d</sub> (503.0&#xa0;K). Furthermore, chemical bonds with lower bond energies ruptured more readily. These EILs exhibit significant resistance to decomposition across a broad temperature range, resulting in excellent thermal stability and safety performance.</p>

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Synthesis, Structural Stability and Thermal Stability of 1-Alkyl-4-amino-1,2,4-triazole Energetic Ionic Liquids

  • 期刊论文

  • 发表日期：

    2026年5月27日

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  • Bo Gao,
  • Shaopeng Tian,
  • Jiao Liu,
  • Hongwei Yang,
  • Tian Tian,
  • Haoqing Tang,
  • Xiaohuan Liu

摘要

A series of energetic ionic liquids (EILs) based on 1-alkyl-4-amino-1,2,4-triazolium demonstrate exceptional structural and thermal stability. Understanding the mechanism that underlies this stability provides valuable insights for the design of novel energetic materials. Herein, we synthesized several EILs, including 1-alkyl-4-amino-1,2,4-triazolium nitrate, 1-butyl-4-amino-1,2,4-triazolium perchlorate, dicyandiamide, 3,5-diamino-1,2,4-triazole, and 2,4,5-trinitroimidazole derivatives. We verified their structures through 1H NMR analysis and subsequently characterized them using FT-IR spectroscopy, comparing the obtained results with theoretical IR spectra. To deeply investigate the structural and thermal stability of these EILs, density functional theory (DFT) calculations were employed to acquire stable molecular structures, chemical bond rupture energies, ion-pair interaction energies, and electronic structures. The results demonstrate that these EILs possess highly stable molecular configurations. The thermal decomposition temperature (Td) of [BATZ]NO3, [BATZ]ClO4, [BATZ]N(CN)2, [BATZ][2,4,5-TNI], and [BATZ][3,5-DNTZ] exhibited an increase as the strength of intermolecular interactions increased. Their thermal decomposition temperatures range from 413 to 505 K. [BATZ]N(CN)2 possessed the lowest Td (456.0 K). [BATZ]ClO4 demonstrated superior structural stability and the highest Td (503.0 K). Furthermore, chemical bonds with lower bond energies ruptured more readily. These EILs exhibit significant resistance to decomposition across a broad temperature range, resulting in excellent thermal stability and safety performance.