摘要

It is desirable to consider the molecular design and crystal configuration in the research of energetic materials. We discovered an interesting layer stacking crystal configuration, which is different from previous 2D-plane layer stacking, and termed it as "3D-cube layer stacking". This new configuration, resulting from the unusual U-shaped molecular structures and vast H-bonding interactions, breaks through the limitations of the planar molecular structures in 2D-plane layer stacking. Compound 4, which features such characteristics, exhibits excellent energetic performance (D: 9043 m s(-1);p: 35.6 GPa) and acceptable sensitivities (IS: 16 J; FS: 180 N). These positive results, indicate that 3D-cube layer stacking may open new avenues for the design of energetic materials.