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1 Central European Journal of Energetic Materials

1 2007

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

Korolev V. L., Pivina T. S., Petukhova T. V., Ivshin V. P.

Central European Journal of Energetic Materials

2007

Vol. 4, nr 4

77-85

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.