Accession Number:

ADA623255

Title:

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

Descriptive Note:

Journal article

Corporate Author:

AIR FORCE RESEARCH LAB EDWARDS AFB CA AEROSPACE SYSTEMS DIRECTORATE

Personal Author(s):

Report Date:

2014-07-01

Pagination or Media Count:

8.0

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, 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.

Subject Categories:

  • Inorganic Chemistry
  • Polymer Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE