Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate

Possible configurations of the NTO/AP dimer were selected to analyze the interaction mechanism between NTO and AP, and the possible co-crystal structure of NTO and AP and its properties were predicted using DFT and AIMD methods.