title: Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane.
abstract: A new family of energetic azacubane N-oxides were designed by introducing N-oxides into azacubanes and investigated by using density functional theory. Introducing the N-oxides into the azacubanes could improve their detonation performance significantly due to the increase of the OB and ρ but would also increase the sensitivity to some extent. These effects would be further enhanced as the numbers of N-oxides increase. Among all the designed azacubane N-oxides, D6-4 (1,3,5,7-tetraazacubane-1,3,5,7-tetraoxides) has higher detonation performance than one famous high explosive HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) and lower sensitivity than one very insensitive explosive TNT (1-methyl-2,4,6-trinitrobenzene), suggesting that its overall performance is outstanding and may be considered as the potential candidate of insensitive high explosives. The internal small cage C-N skeleton of D6-4 is surrounded by the external big cage hydrogen bonds and this special double cage structure may be an important reason why it has low sensitivity.
authors.affiliation: Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Qiong
authors.initials: Q
authors.lastname: Wu
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao