TY - JOUR
T1 - Working Towards Greener High Energy Materials. DFT Calculations on Nitrated 3,6-Dihydro-1,2,4,5-tetrazine
AU - Brunswick, Sara L.
N1 - Brunswick, S. L.; Ball, D. W. Working towards greener high energy materials. DFT calculations on nitrated 3,6-dihydro-1,2,4,5-tetrazine. Computational and Theoretical Chemistry 2011, 963, 154-160.
PY - 2011/1/1
Y1 - 2011/1/1
N2 - 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.
AB - 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.
KW - Tetrazane; Nitrotetrazines; Density functional calculations
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/101
UR - http://dx.doi.org/10.1016/j.comptc.2010.10.014
U2 - 10.1016/j.comptc.2010.10.014
DO - 10.1016/j.comptc.2010.10.014
M3 - Article
VL - 963
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -