Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3
AIR FORCE RESEARCH LAB EDWARDS AFB CA AEROSPACE SYSTEMS DIRECTORATE
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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, O2l and N2O4. c-N2O3 is shown to have a unimolecular decomposition barrier of 23.6 kJ mol-1 at the CCSDTCBST-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.
- Inorganic Chemistry
- Polymer Chemistry