Theoretical studies on nitrogen rich energetic azoles

Area of Science:

• Computational chemistry
• Materials science
• Organic chemistry

Background:

• High nitrogen compounds are crucial for developing advanced energetic materials.
• Understanding the structure-performance relationship is key to designing novel high energy density materials (HEDMs).

Purpose of the Study:

• To design and investigate novel nitro azole isomers.
• To establish comprehensive structure-performance relationships for high nitrogen compounds.
• To identify promising candidates for HEDMs.

Main Methods:

• Density Functional Theory (DFT) for electronic structure calculations.
• Isodesmic reaction approach for heat of formation calculations.
• Force field methods for crystal density prediction.
• Kamlet-Jacobs equation for detonation property evaluation.
• Analysis of bond dissociation energy and nucleus-independent chemical shift (NICS) for stability assessment.

Main Results:

• Designed nitro azole isomers possess high positive heat of formation due to high nitrogen content and nitro groups.
• Predicted crystal densities exceed 1.87 g/cm³.
• Detonation velocity is approximately 9.0 km/s, with detonation pressure around 40 GPa.
• Compounds demonstrate good stability, indicated by high bond dissociation energies and aromaticity.

Conclusions:

• The designed nitro azole isomers are stable and possess favorable energetic properties.
• These compounds represent promising novel candidates for high energy density materials (HEDMs).
• The study provides valuable insights into the design principles for next-generation energetic materials.