Energetic Windmill: Computational insight into guanidine-based nitroazole-substituted compounds as energetic materials

In this work, we designed a series of energetic materials with a windmill-like structure based on guanidine and nitroazole, and optimized them at the B3LYP/6-311G** level using density functional theory (DFT). Based on the optimization results, we predicted the properties of all molecules, such as density, enthalpy of formation, detonation velocity, detonation pressure, and impact sensitivity. The results show that this series of compounds is a promising new energetic material. We screened out 6 molecules with a planar structure from these 14 molecules and calculated their geometry, natural bond orbital (NBO) charge, frontier molecular orbital, and molecular surface electrostatic potential. In addition, we also summarized the relevant laws of the formation of planar structures of this series of compounds and the structural components with excellent detonation properties.