Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3
Abstract
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 24.4 kJ mol−1 at the CCSD(T)/CBS(Q‐5) level of theory, and a dimer‐induced 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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 21, 2014
- Source ID
- 10.1002/prep.201400144
Entities
People
- Jerry A. Boatz
- Robert J. Buszek
Organizations
- Air Force Office of Scientific Research
- Air Force Research Laboratory