Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 56, Issue 21, Pages 5877-5881Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201701659
Keywords
density functional calculations; energetic materials; heterocycles; structure elucidation; X-ray diffraction
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Funding
- Office of Naval Research [N00014-16-1-2089]
- Defense Threat Reduction Agency [HDTRA1-15-1-0028]
- National Natural Science Foundation of China [21376121, 21676147]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
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An analogue-oriented synthetic route for the formulation of furazan-functionalized 5-nitroimino-1,2,4-triazoles has been explored. The process was found to be straightforward, high yielding, and highly efficient, and scalable. Nine compounds were synthesized and the physicochemical and energetic properties, including density, thermal stability, and sensitivity, were investigated, as well as the energetic performance (e.g., detonation velocities and detonation pressures) as evaluated by using EXPLO5 code. Among the new materials, compounds 4-6 and 11 possess high densities, acceptable sensitivities, and good detonation performances, and thereby demonstrate the potential applications as new secondary explosives.
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