Şen, NilgünAslan, NazifeYüksel, BayramTeciman, Irem2023-08-232023-08-232023-07-29Şen N, Aslan N, Yüksel B, Teciman I. (2024) Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene. Structural Chemistry, Volume 35, Issue 2, April 2024, pp. 553-5671040-0400https://doi.org/10.1007/s11224-023-02200-5https://dspace.lib.cranfield.ac.uk/handle/1826/20135A 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.enAttribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/Non-covalent interactionsTrinitrotoluenePyreneImpact sensitivityEnergetic co-crystalsArticle