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1 Central European Journal of Energetic Materials

1 2006

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Computer Simulation of Thermal Decomposition Mechanism for Compounds with Nitroguanidine Fragment

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Bakhmatova E. A. , Korolev V. L. , Pivina T. S. , Porollo A. A.

tom Vol. 3, nr 4

3-12

The application efficiency of energetic compounds depends on the set of their characteristics. The most important of them is a thermal stability, which is connected with the thermal decomposition mechanism of compounds. Nitroguanidine and its analogs have been of interest as an example of energetic compounds. However, currently there is no general view for the thermolysis of nitroguanidine analogs. Having labile hydrogen atoms, theoretically, nitroguanidine and its analogs may exist in different tautomeric forms. Meanwhile, there are no experimental evidences if this or other tautomeric form domination during a decomposition process. In order to fill this gap, the simulation of mechanism of all nitroguanidine tautomers and 3-nitramine-1,2,4-triazole thermal decomposition was carried out. Subsequent evaluation of different tautomeric forms in terms of thermodynamic stability and activation energy for initial steps of their decomposition reactions has been conducted using DFT approach (B3LYP/6-31G*). Thermochemical preferences of some decomposition pathways have been determined.