Theoretical research on tricyclic-based as high-energy performance energetic materials

Area of Science:

• Materials Science
• Computational Chemistry
• Energetic Materials

Background:

• Systematic investigation of tricyclic high energy density materials (HEDMs) incorporating diazole, triazole, and tetrazole frameworks.
• Exploration of nitroform-based compounds and fluorodinitromethyl-substituted derivatives for enhanced properties.

Purpose of the Study:

• To design novel HEDMs with superior density and detonation performance compared to existing materials like HMX.
• To investigate the structure-property relationships and the effect of fluorine substitution on stability and sensitivity.

Main Methods:

• Density Functional Theory (DFT) calculations using B3LYP/6-31G(d,p) and M06-2X/def2-SVP levels.
• Molecular optimization and performance metrics analysis using Gaussian 09.
• Electrostatic potential energy calculations and dimer interaction visualization using Multiwfn and VMD software.

Main Results:

• Compound II-7 exhibited the highest predicted density (2.04 g cm⁻³) and optimal detonation performance (D=9451 m s⁻¹, P=42.57 GPa).
• Tetrazole-based compound III-1 showed the highest heat of formation (844.42 kJ mol⁻¹), indicating high energy content.
• Nitroform groups enhance performance, while fluorine substitution improves stability and reduces sensitivity.

Conclusions:

• Novel HEDMs with significantly improved density and performance characteristics were identified.
• Fluorine substitution is an effective strategy for optimizing energetic materials.
• Clear structure-property relationships were established, highlighting the impact of nitrogen-oxygen bonds on performance.