Simulation of trans-1,4,5,8-Tetranitrodecahydropyrazino [ 2,3-b]pyrazine Decomposition Mechanism

• Autorzy: Korolev V. L. , Pivina T. S. , Petukhova T. V. , Ivshin V. P.
• Języki publikacji: PL

Abstrakty

EN

On the basis of the earlier methodology developed for generation of thermal decomposition mechanisms for organic compounds, computer simulation of trans-1,4,5,8-tetranitrodecahydro-pyrazino[2,3-b]pyrazine (TNAD) degradation is performed. The probable pathways of this decomposition are examined. The activation energies of reactions at the initial step of TNAD degradation are calculated using the B3LYP/6-31G* level of the density functional theory. The results are compared with the experimental data. The preferable pathway of TNAD thermal decomposition is revealed.

Słowa kluczowe

EN

computer simulation; pathways of degradation

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2007
• Tom: Vol. 4, nr 4
• Strony: 77--85
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Korolev V. L.

autor

Pivina T. S.

autor

Petukhova T. V.

autor

Ivshin V. P.

Bibliografia

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• [9] Software «Gaussian-98» supported by Computer Centre of Chemical Investigations, Russian Academy of Sciences.
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