1,3,3-Trinitroazetidine (TNAZ) has been prepared at a laboratory scale in HEMRL. The structure of the compound has been confirmed by IR, NMR, mass, elemental analysis and by X-ray crystallography. HPLC technique has been employed to confirm the purity of TNAZ (>99%). The compound is further characterized by thermal techniques and is found to undergo limited decomposition at its melting point. Small scale sensitivity tests have also been carried out and the results show that TNAZ is significantly more sensitive to mechanical stimuli than TNT.
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http://dx.doi.org/10.1016/j.jhazmat.2004.06.002 | DOI Listing |
Chempluschem
June 2024
Department of Chemistry, University of Michigan, 930 North University Ave, 48109, Ann Arbor, MI, USA.
Cocrystallization assembles multicomponent crystals in defined ratios that are held together by intermolecular interactions. While cocrystals have seen extensive use in the pharmaceutical industry for solving issues with stability and solubility, extension to the field of energetic materials for improved properties has proven difficult. Predicting successful coformers remains a challenge for systems lacking well-understood synthons that promote reliable intermolecular assembly.
View Article and Find Full Text PDFLife Sci Space Res (Amst)
November 2022
EpicentRx, La Jolla, CA, United States.
From antibiotics to aspirin to antimalarials and to anticancer agents, about half of the world's best-selling drugs are derived from nature. However, accelerating climatic disruption, habitat destruction, pollution, and biodiversity loss all negatively impact the potential of natural sources to continue to serve as repositories of novel pharmaceuticals. On that basis, the final frontier for drug development is perhaps not the rainforests, coral reefs, and other natural habitats but rather the aerospace industry with its virtually unlimited and inexhaustible man-made 'library' of potentially bioactive compounds.
View Article and Find Full Text PDFMolecules
September 2022
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
1,3,3-Trinitroazetidine (TNAZ) has good thermal stability and low shock sensitivity, among other properties, and it has broad prospects in insensitive ammunition applications. In this study, a molecular dynamics calculation based on the ReaxFF-lg force field and multiscale shock technique (MSST) was used to simulate the shock-induced chemical reaction of TNAZ with different shock wave directions. The results showed that the shock sensitivity of TNAZ was in the order of [100] > [010] > [001].
View Article and Find Full Text PDFJ Mol Model
June 2022
College of Safety Engineering and Engineering, Nanjing Tech University, Nanjing, 210009, China.
The external electric field plays an important role in the sensitivity of cocrystal energetic materials. To reveal the influence of external electric field on benzotrifuroxan/2,4,6-trinitroaniline (BTF/TNA), benzotrifuroxan/trinitroazetidine (BTF/TNAZ), benzotrifuroxan/1,3,5-trinitrobenzene (BTF/TNB), and benzotrifuroxan/trinitrotoluene (BTF/TNT) cocrystals' sensitivity, atoms in molecules (AIM), frontier molecular orbitals, nitro group charges (Q), electron density values (ρ), electrostatic surface potentials (ESPs), bond dissociation energy (E), and interaction energy (E) of the C-NO bond were calculated by density functional theory at M062X-D3/ma-def2 TZVPP and B3LYP-D3/6-311 + G (d, p) levels in this article. The results indicate that both negative and positive electric fields reduce the energy gap of the BTF-based cocrystals, and BTF/TNAZ is the most sensitive cocrystal among the four cocrystals.
View Article and Find Full Text PDFChemphyschem
October 2018
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China, 100081.
1,3,3-Trinitroazetidine (TNAZ) has a molecular formula of C H N O and the characteristics of low melting point, low impact sensitivity and good thermal stability. It is suitable for melt casting and pressed charges, and it has broad prospects for applications in low-sensitivity ammunition. In this study, the thermal decomposition of TNAZ crystals at high temperature was calculated by molecular dynamics simulation with the ReaxFF/lg reactive force field.
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