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1 Central European Journal of Energetic Materials

1 2005

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Investigation on NO2 Catalysis Mechanism in Dimethylnitramine Decomposition Using DFT Method

100%

Xinfeng W. , Yuanjie S. , Chaoyang Z.

tom Vol. 2, nr 1

47-54

Dimethylnitramine (DMN) is usually investigated as a model compound for nitramine explosives. In the present study, the reaction of DMN with NO2 molecule and two possible initial channels of unimolecular decomposition of DMN in gas-phase (N-N bond scission and direct HONO elimination) were studied. Critical points on the potential energy surfaces (PES) of all reactions were optimized using the B3LYP density functional method (DFT). The barrier for the N-N bond homolysis is lower about 17 kJ mol-1 than that for the direct HONO elimination. The PES of DMN reaction with NO2 shows that the energy barrier for HONO elimination was descended about 79.3 kJ mol-1 by the catalysis of NO2. As a result, that N-N bond homolysis is the dominative initial channel in the unimolecular decomposition of DMN is supported in theory and NO2 catalysis mechanism in DMN decomposition is presented.