Citation: LI Bu-Tong, CHI Wei-Jie, LI Lu-Lin. Theoretical Calculation about the High Energy Density Molecules of Nitrate Ester Substitution Derivatives of Prismane[J]. Chinese Journal of Structural Chemistry, ;2016, 35(8): 1306-1312. doi: 10.14102/j.cnki.0254-5861.2011-1186 shu

Theoretical Calculation about the High Energy Density Molecules of Nitrate Ester Substitution Derivatives of Prismane

1.
a School of Chemistry and Life Science, Guizhou Normal College, Guiyang 051008, China;
2.
b Research Institute of Transformation and Separation, Guizhou Normal College, Guiyang 051008, China

Received Date: 7 March 2016
Available Online: 8 July 2016
Fund Project:

The nitrate ester substitution derivatives of prismane were studied at the B3LYP/6-311G^** level. The sublimation enthalpies and heats of formation in gas phase and solid state were calculated. The detonation performances were also predicted by using the famous Kamlet-Jacbos equation. Our calculated results show that introducing nitrate ester group into prismane is helpful to enhance its detonation properties. Stabilities were evaluated through the bond dissociation energies, bond order, characteristic heights (H₅₀) and band gap calculations. The trigger bonds in the pyrolysis process of prismane derivatives were confirmed as O-ON₂ bond. The BDEs of all compounds were large, so these prismane derivatives have excellent stability consistent with the results of H₅₀ and band gap.
- prismane,
- nitrate ester group,
- high energy density compounds,
- impact sensitive,
- density functional theory
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