Bifuruzan skeleton: developing new high-energy and high-density energetic materials

Context: High-energy density materials (HEDMs) are integral to modern society and are in high demand. Consequently, the design and synthesis of energetic material molecules have garnered significant research interest. This study focuses on the furazan ring system as a core for developing superior HEDMs. We employed density functional theory (DFT) to assess the properties of 27 novel energetic compounds, including their geometries, densities, enthalpies of formation, detonation velocities, detonation pressures, and molecular orbital energies (HOMO–LUMO). The computation of detonation velocity and detonation pressure was based on theoretical density and enthalpy of formation. The findings revealed that incorporating energetic groups into the furazan framework, linked by sec-ammonia bridge (-NH-), enhances both the detonation performance and oxygen content of the materials. This enhancement guides the future synthetic endeavors aimed at creating advanced HEDMs. Method: DFT has been employed to investigate the detonation performance and stability of energetic materials. Molecular optimization and performance metrics were all calculated using the DFT-B3LYP method with a 6–311 + G* basis set. The optimization and volume calculations were performed using the Gaussian 09 package. The electrostatic potential energy was computed using Multiwfn software. The impact sensitivity of the designed molecules was calculated using the heat of detonation model.