Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3.

摘要

Ab initio electronic structure calculations are employed to investigate the cage isomer of N2O3 (c-N2O3) as a viable energetic oxidizer. c-N2O3 is vibrationally stable with a large heat of formation of 7.95 kJ g-1 and can produce larger enthalpies of combustion than other commonly used oxidizers such as ammonium perchlorate, O2(l) and N2O4. c-N2O3 is shown to have a unimolecular decomposition barrier of 23.6 kJ mol-1 at the CCSD(T)/CBS(T-Q) level of theory, and a bimolecular decomposition barrier of 100.8 kJ mol-1. Although c-N2O3 is predicted to perform well as an oxidizer, the low barrier to unimolecular decomposition is likely to render it impractical as an energetic oxidizer.