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Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N 2 O 3
Author(s) -
Buszek Robert J.,
Boatz Jerry A.
Publication year - 2014
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201400144
Subject(s) - cage , chemistry , john cage , crystallography , computational chemistry , combinatorics , mathematics , art , performance art , art history
Ab initio electronic structure calculations are employed to investigate the cage isomer of N 2 O 3 (c‐N 2 O 3 ) as a viable energetic oxidizer. c‐N 2 O 3 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, O 2 (l) and N 2 O 4 . c‐N 2 O 3 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‐N 2 O 3 is predicted to perform well as an oxidizer, the low barrier to unimolecular decomposition is likely to render it impractical as an energetic oxidizer.