Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridine

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dc.contributor.authorŞen, Nilgün
dc.contributor.authorPons, Jean-François
dc.contributor.authorZorlu, Yunus
dc.contributor.authorDossi, Eleftheria
dc.contributor.authorPersico, Federica
dc.contributor.authorTemple, Tracey
dc.contributor.authorAslan, Nazife
dc.contributor.authorKhumsri, Akachai
dc.date.accessioned2024-05-03T09:37:19Z
dc.date.available2024-05-03T09:37:19Z
dc.date.issued2024-04-30
dc.description.abstractTo 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.en_UK
dc.description.sponsorshipThis study was funded by the Scientific and Technological Research Council of Türkiye-TUBITAK-BIDEB 2219-International Postdoctoral Research Fellowship Program (Grant number:1059B192100006).en_UK
dc.identifier.citationŞen N, Pons JF, Zorlu Y, et al., (2024) Synthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1, 2, 4-triazol-5-one (NTO): acridine. Structural Chemistry, Available online 30 April 2024en_UK
dc.identifier.issn1040-0400
dc.identifier.urihttps://doi.org/10.1007/s11224-024-02326-0
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/21314
dc.language.isoen_UKen_UK
dc.publisherSpringeren_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectEnergetic saltsen_UK
dc.subject3-Nitro-1,2,4-triazol-5-oneen_UK
dc.subjectAcridineen_UK
dc.subjectNon-covalent interactionsen_UK
dc.subjectNTOen_UK
dc.titleSynthesis, structure characterization, Hirshfeld surface analysis, and computational studies of 3-nitro-1,2,4-triazol-5-one (NTO):acridineen_UK
dc.typeArticleen_UK
dcterms.dateAccepted2024-04-09

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