Working towards greener high energy materials. DFT calculations on nitrated 3,6-dihydro-1,2,4,5-tetrazine

✍ Scribed by Sara L. Brunswick; David W. Ball

• Book ID: 104016695
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 595 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.10.014

✦ Synopsis

As part of a series of reports of highly nitrated molecules that may serve as new high energy materials, here we report on various nitrated derivatives of 3,6-dihydro-1,2,4,5-tetrazine. The parent molecule is one of the smallest ringed systems with two isolated azo groups (-N@N-) as part of the cycle. With only two carbon atoms in the structures, the amount of carbon-containing substances released upon decomposition is minimized, making these compounds more ''green". Density functional theoretical calculations show a decreasing trend in energy of decomposition with increasing nitro group content, although the specific enthalpies of decomposition are commensurate with other currently-used materials.