Intra-Ring Bridging: A Strategy for Molecular Design of Highly Energetic Nitramines

Important progress has been made in the development of energetic molecules with high performance by computer-aided molecular design in recent years, but structural novelty of organic scaffolds is insufficient. In this work, we propose an intra-ring bridging strategy inspired by the known energetic nitramines to design novel polycyclic and cage energetic molecules. More than 100 energetic structures were designed by introducing the C—C bridges and increasing the ring size. The synthesis difficulty is considered besides the two most concerned properties of EMs, energy and safety. After a comprehensive estimation, a symmetric cage molecule labeled as 8U-30 was finally selected because of its relatively high detonation performance, and comparable impact sensitivity as well as synthetic accessibility with CL-20. Hopefully, the proposed strategy could be utilized in further molecular design to gain various scaffolds, especially cage structures, for different demands.