Browsing by Author "Khumsri, Akachai"

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    New explosive materials through covalent and non-covalent synthesis: Investigation of explosive properties of trinitrotoluene: Acridine and picric acid: Acridine
    (Elsevier, 2023-07-10) Şen, Nilgün; Pons, Jean-François; Kurtay, Gülbin; Yüksel, Bayram; Nazir, Hasan; Khumsri, Akachai; Atakol, Orhan
    Trinitrotoluene (TNT) and picric acid (PIC) suffer from suboptimal thermal and impact sensitivities, which severely hinder their real-world use. We here demonstrate how co-crystallization with acridine (ACR) can improve these properties of TNT and PIC without detrimentally affecting their explosive performance. Remarkably, while PIC:ACR formed readily, attempts to co-crystallise TNT with ACR led to formation of new covalent bonds between the co-formers, thereby creating a new molecular entity. The structure and energetic behaviour of both novel solid forms (PIC:ACR and TNT-ACR) were characterised using a range of experimental and computational tools, indicating that both materials have improved thermal and mechanical stability but explosive performance has decreased to some extent. These findings will increase the likelihood of rational energetic material design in the future and open a new chapter in this discipline.
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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, 2024-12) 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.