Computational Access to 1,3,5,6,7‐Pentanitro‐3,6,7‐Triazabicyclo‐[3.1.1]‐Heptane (UIX): A Powerful Potential Explosive with Zero Oxygen Balance

A highly dense energetic cage nitramine (UIX) with zero oxygen balance was designed and investigated theoretically in search of excellent propellant formulations and explosive material, UIX has better energetic efficiency than RDX, HMX and comparable to CL-20 for civil and military applications.

Abstract

A novel cage nitramine, and potential explosive, 1,3,5,6,7-pentanitro-3,6,7-triazabicyclo-[3.1.1]-heptane (UIX) with a zero-oxygen balance was designed. It has a high crystal density (ρ = 1.978 g/cm³), and outstanding propulsive and detonation properties (Isp(s)_neat = 269.61; ρIsp(g cm⁻³ s)_neat = 533.29; P = 42.55 GPa, D = 9620 m/s), with good sensitivity (h₅₀ = 9.06 cm) and promising kinetic stability as CL-20. Additionally, a synthesis route for UIX is proposed.

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