Insights into the energetic performance from structures: a density functional theory study on N₆

Abstract

In this study, in order to compare the energetic performance of poly-nitrogen compounds with different structures, N6 was taken as an example, and three bi-rings structures of N6 were presented...

Quantum tunneling instability of the mythical hexazine and pentazine

“…Hexazine (N 6 ) and pentazine (N 5 CH) are the only two sixmembered unsaturated N-heterocyclic rings that have not been synthesized yet. [1][2][3] The quest for their detection and characterization is rooted not only in their academic and aesthetic value, [4][5][6][7][8] but also in their characteristics as energetic materials [9][10][11] (even if their proposed low decomposition barriers 1,12,13 would make them highly dangerous). Herein we analyze with computational means the intrinsic stability of hexazine and pentazine, with the aim of predicting their potential for being synthesized.…”