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

Area of Science:

• Materials Science
• Computational Chemistry

Background:

• High-energy density materials (HEDMs) are critical for numerous applications, driving demand for novel molecular designs.
• The furazan ring system is explored as a promising scaffold for developing superior energetic materials.
• Significant research interest exists in synthesizing advanced energetic material molecules.

Purpose of the Study:

• To computationally assess the properties of 27 novel energetic compounds based on the furazan core.
• To evaluate the potential of furazan derivatives as high-energy density materials.
• To guide the design and synthesis of next-generation energetic materials.

Main Methods:

• Density Functional Theory (DFT) calculations, specifically the DFT-B3LYP method with a 6-311+G* basis set, were used.
• Molecular geometries, densities, enthalpies of formation, detonation velocities, detonation pressures, and HOMO-LUMO energies were computed.
• Impact sensitivity was estimated using a heat of detonation model.

Main Results:

• Novel furazan-based compounds were designed and their energetic properties evaluated.
• Incorporating energetic groups and sec-ammonia bridges (-NH-) enhanced detonation performance.
• Increased oxygen content was observed in furazan derivatives with specific functionalization.

Conclusions:

• The study provides a computational framework for designing advanced energetic materials.
• Furazan derivatives functionalized with specific energetic groups show potential for superior performance.
• Findings offer valuable insights for the future synthesis of high-energy density materials.