The Quest for the Missing Energetic Building-Block Nitryl Cyanide, NCNO_2

摘要

We report on our pursuit of the long-sought highlyenergetic molecule nitryl cyanide, NCNO_2, throughtwo synthetic approaches, and its successful detectionand spectroscopic characterization as a roomtemperature stable species. State-of-the art quantumchemical calculations, using ab initio coupled-clustermethods, and hybrid-meta density functional theory,have provided accurate thermodynamics of reactions,kinetic stability, as well as Infrared, Raman and NMRfingerprinting, and facilitated identification of thetarget molecule.