Construction of Energetic Molecules With Long Catenated Nitrogen Chains: Design and Performance Study of Bisubstituted Tetrazolo[1,5‐b]1,2,3,4‐tetrazine Molecules

ABSTRACT In this work, a series of bisubstituted tetrazolo[1,5‐b]1,2,3,4‐tetrazine molecules with long catenated nitrogen chains were constructed, and their energy properties and safety were evaluated. The results show that the molecule N ‐(1‐azidotetrazolo[1,5‐ d ][1,2,3,4]tetrazin‐7(1 H )‐yl)nitramide (D1) is a theoretically interesting candidate. All these molecules are affected by electron transfer between their HOMOs and LUMOs. ESP analysis shows that these energetic molecules exhibit highly inhomogeneous and polarized electrostatic potential distributions. The order of influence of substituents on energy characteristics is ─NHNO 2 > ─N 3 > ─NHNH 2 > ─NH 2 , which is opposite to that of safety performance. This work provides an innovative solution for the design and development of new high‐energy insensitive materials.