Highly energetic -cyano-substituted CL-20 analogues: challenging the stability limits of polynitro hexaazaisowurtzitanes.

To design high-energy-density materials of a new level, it is necessary to develop methods for the functionalization of energetic scaffolds, which will make it possible to tune their physicochemical and energetic properties. For this reason, we have elaborated an approach for synthesizing a new series of energetic cage compounds with advanced properties by introducing the -cyano group into the polynitro hexaazaisowurtzitane framework. The structures of the obtained substances were fully characterized with a combination of methods, including multinuclear (H, C{H}, N, and N{H}) NMR and IR spectroscopy, high-resolution mass spectrometry, X-ray diffraction analysis, electron microscopy and quantum chemical calculations.