Premium
Intra‐Ring Bridging: A Strategy for Molecular Design of Highly Energetic Nitramines
Author(s) -
Wen Linyuan,
Yu Tao,
Lai Weipeng,
Shi Jinwen,
Liu Maochang,
Liu Yingzhe,
Wang Bozhou
Publication year - 2021
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.202100190
Subject(s) - chemistry , bridging (networking) , molecule , novelty , ring (chemistry) , nanotechnology , detonation , combinatorial chemistry , biochemical engineering , organic chemistry , computer science , computer network , materials science , philosophy , theology , engineering , explosive material
Main observation and conclusion 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.