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1 Central European Journal of Energetic Materials

1 2005

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A quantum chemical study on thermolysis initiation mechanisms and impact sensitivity of energetic materials

Xu X., Xiao H., Fan J., Chen Z.

Central European Journal of Energetic Materials

2005

Vol. 2, nr 4

5-21

Thermolysis initiation mechanisms of polynitro compounds, tetrazole derivatives and their metallic salts, and cage high energy density compounds have been investigated using quantum chemical approaches. Our calculations showed that the trigger bonds whose breaking initiate a decomposition or an explosion were C-NO2 or N-NO2 bonds for nitro derivatives of benzene and aminobenzenes, CL-20 and polynitroadamantanes. Explosion of nitro derivatives of phenol and toluene were most likely triggered by the isomerization reactions involving the H-shift. Due to larger strain energy, the trigger bond was found to be the C-C bond in the framework of polynitrocubanes. Regarding tetrazoles and their metallic salts, opening of the tetrazole ring, i.e., scission of the N-N bond, followed by formation of N2 molecules, initiate explosive reactions. We found for energetic materials having similar molecular structures and following similar thermal decomposition mechanisms, the bond orders of the trigger bond and the activation energy to break the bond were directly related to the impact sensitivity. We thus proposed two criteria used to evaluate the relative ordering of impact sensitivity for energetic materials with similar structures: the smaller the bond order, the more sensitive an energetic material, which was called the principle of the smallest bond order (PSBO). And the higher the activation energy, the less sensitive a material was. We demonstrated that in most cases the PSBO was equivalent to the activation energy criterion. The former was more convenient and easier to obtain while the latter could be applied more universally.