A new design strategy on cage insensitive high explosives: symmetrically replacing carbon atoms by nitrogen atoms followed by the introduction of N-oxides

Abstract

In this work, using hexaprismane as a base skeleton, we designed a novel cage energetic compound 1,3,5,7,9,11-hexaazahexaprismane-1,3,5,7,9,11-hexaoxdies (HAHHO) by employing a new design strategy: symmetrically replacing six carbon atoms by nitrogen atoms in hexaprismane followed by the introduction of six N-oxides. Its detonation performance and sensitivity were estimated by using the density functional theory method. It was found that HAHHO possesses much higher energetic performance than 1,3,5,7-tetranitro-1,3,5,7-tetrazocane and lower sensitivity than 2,4,6-trinitrotoluene, suggesting that its overall performance are outstanding and may be considered as the potential candidate of insensitive high explosives. The special double cage structure of HAHHO may be an important reason why it has low sensitivity. The results show that our strategy used for designing HAHHO is practical and may be applied to design and develop other cage explosives with high energy and low sensitivity.