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

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/cm 3 ), 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 (h 50 = 9.06 cm) and promising kinetic stability as CL‐20. Additionally, a synthesis route for UIX is proposed.