AUTHOR=Dong Zheting , Wu Zhengqiang , Zhang Qiang , Xu Yuangang , Lu Guo-Ping 

TITLE=2-(1,2,4-triazole-5-yl)-1,3,4-oxadiazole as a novel building block for energetic materials

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.996812

DOI=10.3389/fchem.2022.996812

ISSN=2296-2646

ABSTRACT=<p>The exploration of novel nitrogen-rich heterocyclic building blocks is of importance in the field of energetic materials. A series of 2-(1,2,4-triazole-5-yl)-1,3,4-oxadiazole derivatives based on a new energetic skeleton have been first synthesized by a simple synthetic strategy. All three compounds are well-characterized by IR spectroscopy, NMR spectroscopy and thermal analysis. The compounds <bold>5</bold> and <bold>8</bold> are further characterized by single-crystal X-ray diffraction analysis. <bold>8</bold> and its salts (<bold>8a</bold>-<bold>8c</bold>) possess relative high decomposition temperature and low sensitivity, while <bold>5</bold> exhibits low decomposition temperature and high sensitivity. According to EXPLO5 calculation results of detonation performance, both <bold>5</bold> and <bold>8</bold> display acceptable detonation velocities (<bold>D</bold>) of 8450 m/s and 8130 m/s and detonation pressures (<bold>P</bold>) of 31.6 GPa and 29.2 GPa, respectively. Furthermore, <bold>5</bold> containing a rare diazonium ylide structure shows high impact sensitivity (4.5 J), making it has a potential as a primary explosive.</p>