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1 Central European Journal of Energetic Materials

1 2006

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Polyfunctional N-nitramines Structure Differentiation as a Basis for Simulation of Their Decomposition Mechanism

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

tom Vol. 3, nr 4

13-21

The structural classification of different chemical classes of N-nitramines has been developed and the differentiation of their types throughout the functional surroundings has been proposed. Basing on it and using up-to-date experimental data on their thermal decomposition mechanisms the set of generators for chemical reactions that are typical during nitramines decomposition process has been elaborated. The original schemes for different types of N-nitramines thermolysis reactions have been designed and the initial stage activation energy of it has been calculated by using the B3LYP/6-31G* level of density functional theory. As the result the most favorable pathways of compounds decomposition have been displayed. The suggested methodology for thermochemical processes simulation can be used for a set of practical problems solution, including the investigations of the mechanisms of decomposition, ignition, combustion, and detonation of energetic materials as well as for "structure-properties relationships" study and for the search of prospect high-energy substances structure.