Computational study of transition states for reaction path of energetic material TKX-50

Dihydroxylammonium5,5′-bistetrazole-1,1′-diolate (TKX-50) is considered as one of the new ionic energetic materials. In this study, we employed density functional theory (DFT) method to calculate the reaction path of TKX-50 and search its optimized configurations of reactants, reactant complexes (RCs), transition states (TSs), product complexes (PCs), and products. We proposed 10 simple reactions in the reaction path, and determined their transition states. Among these TSs, six of them have lower energies than those of reactants. The equilibrium constants, which indicate the limitation of reactions, were computed from the difference of Gibbs free energy with temperature change. Based on the proposed reaction path, the reaction mechanism of TKX-50 was provided.