Ultra-High-Density Tripotassium 4,5-Bis(gem-dinitromethyl)-1,2,3-triazolate Hydrate (3K₃BNOT·4H₂O): A Lead-Free...

Area of Science:

• Materials Science
• Chemistry
• Energetic Materials

Background:

• Energetic materials require enhanced performance and reduced toxicity, moving away from lead-based compounds.
• Existing triazole-based energetic potassium salts often lack a balance between high density and detonation capabilities.

Purpose of the Study:

• To design and synthesize a novel gem-dinitro-functionalized 1,2,3-triazole energetic salt.
• To evaluate the structural, density, thermal stability, sensitivity, and detonation properties of the new compound.

Main Methods:

• A six-step synthesis route starting from diaminomaleonitrile.
• Characterization using IR, NMR, elemental analysis, and single-crystal X-ray diffraction (SC-XRD).
• Measurement of thermal stability, impact, and friction sensitivity using standard BAM methods.

Main Results:

• Successfully synthesized tripotassium 4,5-bis(gem-dinitromethyl)-2H-1,2,3-triazolate tetrahydrate (3K3BNOT·4H2O).
• Achieved an ultra-high anhydrous crystal density of 2.077 g·cm⁻³ and a 3D K-O/K-N ionic coordination network.
• Calculated detonation velocity (8836 m·s⁻¹) and pressure (28.6 GPa) exceed those of RDX, with a decomposition temperature of 183.8 °C and acceptable sensitivity.

Conclusions:

• 3K3BNOT·4H2O demonstrates significant potential as a high-energy density material.
• The compound offers a promising lead-free alternative with superior performance characteristics.
• Further experimental verification of its initiating performance is warranted.