Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395440 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
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 (-NN-) 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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sara L. Brunswick, David W. Ball,