Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene

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Şen N., ASLAN N., Yüksel B., Teciman I.

Structural Chemistry, vol.35, no.2, pp.553-567, 2024 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 2
  • Publication Date: 2024
  • Doi Number: 10.1007/s11224-023-02200-5
  • Journal Name: Structural Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, INSPEC
  • Page Numbers: pp.553-567
  • Keywords: Energetic co-crystals, Impact sensitivity, Non-covalent interactions, Pyrene, Trinitrotoluene
  • Police Academy Affiliated: Yes


A new energetic co-crystal of trinitrotoluene (TNT) and pyrene (PYRN) with a 1:1 molar ratio was prepared by a slow solvent evaporation technique. Co-crystal physicochemical properties have also been examined using optical microscopy, powder X-ray diffraction, single crystal X-ray diffraction, and differential scanning calorimetry. The results of single-crystal X-ray diffraction and non-covalent interaction calculations showed that non-covalent interactions (donor–acceptor π-π interaction) govern the structures of the TNT:PYRN co-crystal. The experimental and theoretical outcomes supported each other in the study. Thermal stability, impact sensitivity, and detonation performance of the co-crystal were investigated. DSC measurement indicates that the co-crystal has a melting point of 167 °C and a decomposition temperature of 293 °C, indicating outstanding thermal stability. The co-crystal was found to be less impact-sensitive than TNT using the BAM fall hammer instrument. Furthermore, the calculated detonation velocity and detonation pressure of the co-crystal are 5.29 km·s−1 and 8.48 G Pa, respectively. As an outcome, the TNT:PYRN co-crystal may be a promising intermediate energy explosive with low sensitivity and, as such, may be a desirable explosive alternative in the future instead of TNT for low-vulnerability formulations.