Browsing by Author "Aslan, Nazife"

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    Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene
    (Springer, 2023-07-29) Şen, Nilgün; Aslan, Nazife; Yüksel, Bayram; Teciman, Irem
    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.
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    Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine
    (Springer, 2024-04-30) Şen, Nilgün; Pons, Jean-François; Zorlu, Yunus; Dossi, Eleftheria; Persico, Federica; Temple, Tracey; Aslan, Nazife; Khumsri, Akachai
    To modify the physical features and extend applications of the 3-nitro-1,2,4-triazol-5-one (NTO), we synthesized NTO with acridine (ACR) at a molar ratio of 1:1, a neutralization reaction. Through altering the chemical composition, it was possible to alter physical properties such as thermal stability, free space (voids), packing coefficient, crystal density, difference in pKa of co-formers, morphology, solubility, and impact sensitivity, and detonation parameters . It appears that physical attributes could be entirely altered. Single-crystal and powder X-ray diffraction methods, infrared spectroscopy, mass spectrometry, nuclear magnetic resonance spectroscopy (1H-NMR and 13C-NMR), and thermal analysis were utilized to comprehensively characterize and confirm the formation of the structure of NTO:ACR. The substantial hydrogen bond interactions and planar layered structures observed between the cations and anions generated a complex 3D network, providing insight into the structure–property interrelationship. One intriguing feature discovered is the layered structure present in NTO:ACR, which may be responsible for the low impact sensitivity. According to the experimental results, NTO:ACR showed good thermal stability (Td = 229 °C) and outstanding impact sensitivity (IS = 100 J). Detonation velocity and pressure were calculated using the EXPLO5 software program and found to be 7006 m·s−1 and 20.02 GPa, respectively.