Toward Advanced High-Performance Insensitive FOX-7-like Energetic Materials via Positional Isomerization.

Area of Science:

• Energetic materials research
• Organic synthesis
• Computational chemistry

Background:

• Substituent effects significantly influence energetic molecule performance and sensitivity.
• FOX-7 is a benchmark energetic material, but its properties can be further optimized.
• Isomerization offers a pathway to fine-tune molecular properties.

Purpose of the Study:

• Synthesize and characterize novel FOX-7-like energetic isomers.
• Investigate the impact of positional isomerization on detonation performance and mechanical sensitivity.
• Identify promising candidates for advanced insensitive explosives.

Main Methods:

• Synthesis of two pairs of energetic isomers (2/HTz-FOX and 5/6).
• Characterization using spectroscopic and analytical techniques.
• Evaluation of thermal stability (T_d), impact sensitivity (IS), and friction sensitivity (FS).
• Calculation of detonation velocity (D_v) and pressure (P).

Main Results:

• Compounds 2 and 5 exhibited enhanced thermal stability and reduced mechanical sensitivity compared to related structures.
• Compound 2 showed a decomposition temperature (T_d) of 258 °C, IS of 25 J, and FS of 300 N.
• Compound 5 showed a T_d of 264 °C, IS of 30 J, and FS of 320 N.
• Compound 2 achieved ultrahigh detonation performance with D_v = 9224 m s⁻¹ and P = 31.1 GPa, comparable to HMX.

Conclusions:

• Positional isomerization is an effective strategy for developing high-performance, insensitive energetic materials.
• Compound 2 demonstrates excellent detonation performance and favorable safety characteristics.
• Compound 2 holds significant promise for future applications in energetic materials.