CALCULATION OF ENERGY BARRIERS FOR BOND RUPTURE IN SOME ENERGETIC MOLECULES

A calculation of the energy for bond rupture for a number of energetic molecules using MNDO/3 indicates that the weakest bond is generally t hat between the NO2 and the remainder of the molecule. A calculation o f the energy barrier against R-NO2 scission in 26 molecules shows that there is correlation between the size of the energy barrier and the s usceptibility to high-rate exothermic reaction (detonation). The corre lation seems to be independent of bond type (C-N, N-N, O-N) and thus i ndependent of chemical family. The results suggest that R-NO2 rupture may be the rate-controlling step in the initiation of detonation of ma ny energetic molecules.