Structure-performance relationship in thermally stable energetic materials: tunable physical properties of benzopyridotetraazapentalene by incorporating amino groups, hydrogen bonding and π-π interactions

Structure-performance investigation has become one of those significant trends for energetic materials and energetic crystallography inevitably. Herein, we report two new energetic materials deriving from a famous thermally stable explosive benzopyridotetraazapentalene (BPTAP) which was first developed by Huynh M.H.V. and Hiskey M. A. et al, Los Alamos National Laboratory (LANL). Owing to the incorporation of amino groups, these two energetic materials exhibit different amusing physical performance. Understanding their structures, properties, performances, and the relationship among them is the basis for the rational design of thermally stable energetic materials. Moreover, for these energetic conjugated systems, the Density Overlap Regions In-dicator (DORI) analysis was also employed for necessarily visualizing and quantifying the covalent and non-covalent interactions. It is evident that this strategy of incorporating amino groups into energetic materials increased the coplanarity of energetic fused rin...