Theoretical investigation of decomposition mechanism of enviromentally friendly energetic materials

The decomposition mechanism of nitrogen rich, environmentally friendly (green) pyrotechnics DHT (3,6-di(hydrazino)-1,2,4,5-tetrazine), DIAT (3,6-diazido-1,2,4,5-tetrazine), DAAT (3,3-azobis (6-amino-1,2,4,5-tetrazine) and CuAT (Copper(II) azotetrazolate) salt were investigated theoretically at the level of MP2/6-31G(d,p) level. The reaction coordinates for the decomposition were drawn and energy profile was built for all four. The decomposition products of these pyrotechnics are mainly nitrogen gas together with small carbon containing fragments. The reactants, intermediates, products were computed to be minima at the potential energy surface, on the other hand, the transition states were located on saddle points onthe corresponding reactions.