Quantum Chemical Study of Aminonitrocyclopentanes as Possible High Energy Density Materials (HEDMs)

• Autorzy: Bai J. , Chi W. J. , Li L. L. , Yan T. , Wen X. E. , Li B. T. , Wu H. S. , Ma F. L.
• Języki publikacji: EN

Abstrakty

EN

Nitro and amine groups were introduced into the cyclopentane skeleton, and the heats of formation, detonation performance, bond dissociation energies, and impact sensitivity for these aminonitrocyclopentanes were calculated in detail at the B3LYP/6-311G** level. The results show that all of the derivatives have negative heats of formation, which are influenced by the position of the substituent groups. Their stabilities were estimated and analyzed according to their bond dissociation energies and calculated characteristic H50 values. Most of the compounds were found to have a lower impact sensitivity than HMX. Furthermore, the detonation velocities and detonation pressures were predicted via the Kamlet-Jacobs equation. Of all these aminonitrocyclopentanes, E has the best detonation properties (ρ = 2.05 g/cm3, D = 9.11 m/s, P = 39.62 GPa) and can be considered as a candidate high energy density material.

Słowa kluczowe

EN

cyclopentane derivatives; high energy density materials; impact sensitivity; quantum chemistry; DFT; available free space

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2013
• Tom: Vol. 10, no. 4
• Strony: 467--480
• Opis fizyczny: Bibliogr. 36 poz., rys.

Twórcy

autor

Bai J.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Chi W. J.

• Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry, Beijing Institute of Technology, Beijing 100081, P.R.China

autor

Li L. L.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Yan T.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Wen X. E.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Li B. T.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Wu H. S.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

autor

Ma F. L.

• School of Chemistry and Material Science, Shanxi Normal University, 041004 Linfen, P.R.China

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