Planar, Energetic, π–π-Stacked Compound with Weak Interactions Resulting in a High-Impact- and Low-Friction-Sensitive, Safer, Primary Explosive

Abstract 1,5-Diaminotetrazolecopper­(I) nitrate ([Cu­(DAT)3]­NO3, CDN) was synthesized, and its structure was confirmed by single-crystal X-ray diffraction. Owing to its layered planar structure and weak π interactions between layers, CDN has a high-impact sensitivity of 1.5 J and relatively low-friction sensitivity of 84 N. First-principles calculations confirm that the planar structure of CDN makes CDN slide easily without the formation of hot spots, and its weak π interactions cannot resist the deformation toward impact (Young modulus, 10.13 GPa). In addition, the experimental detonation velocity of CDN was measured to be 7600 m s–1. All of these properties indicate that CDN is a competitive candidate for a high-performance primary explosive that is safe for handling, suitably sensitive for initiation, and powerful enough to detonate secondary explosives.