Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-tetraazacubane

• Autorzy: Politzer P. , Lane P. , Murray J. S.
• Języki publikacji: EN

Abstrakty

EN

The high densities and (strain-induced) enthalpies of formation of cage-type molecules have drawn attention to their polynitro derivatives as potential energetic materials. Several such compounds have been synthesized, including octanitrocubane and hexanitrohexaazaisowurtzitane. One that has not yet been prepared but has evoked continuing interest is 1,3,5,7-tetranitro-2,4,6,8- tetraazacubane. Some years ago, on the basis of a very high estimated density (about 2.19 g/cm3), it was predicted to have detonation properties greatly superior to those of HMX. We have now used computational procedures developed since that time to reassess the expected detonation performance of this compound. We find: density, 1.940 g/cm3; solid phase enthalpy of formation at 298 K, 757 cal/g; detonation velocity, 9.8 mm/µs; detonation pressure, 444 kbar; impact sensitivity, h50 ∼ 40 cm. These are all better than the corresponding values for HMX, but not by as much as had been estimated earlier.

Słowa kluczowe

EN

1,3,5,7-tetranitro-2,4,6,8-tetraazacubane; energetic performance; density; impact sensitivity

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2011
• Tom: Vol. 8, nr 1
• Strony: 39--52
• Opis fizyczny: Bibliogr. 53 poz.

Twórcy

autor

Politzer P.

autor

Lane P.

autor

Murray J. S.

• CleveTheoComp, 1951 W. 26th Street, Cleveland, OH 44113,USA Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA,

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