Dinitraminic acid (HDN) isomerization and self-decomposition revisited
2008 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 348, no 1-3, 53-60 p.Article in journal (Refereed) Published
Density functional theory (DFT) and the ab initio based CBS-QB3 method have been used to study possible decomposition pathways of dinitraminic acid HN(NO2)(2) (HDN) in gas-phase. The proton transfer isomer of HDN, O2NNN(O)OH, and its conformers can be formed and converted into each other through intra- and intermolecular proton transfer. The latter has been shown to proceed substantially faster via double proton transfer. The main mechanism for HDN decomposition is found to be initiated by a dissociation reaction, splitting of nitrogen dioxide from either HDN or the HDN isomer. This reaction has an activation enthalpy of 36.5 kcal/mol at the CBS-QB3 level, which is in good agreement with experimental estimates of the decomposition barrier.
Place, publisher, year, edition, pages
2008. Vol. 348, no 1-3, 53-60 p.
Ammonium dinitramide (ADN), Decomposition pathways, Double proton transfer, Solid rocket propellant, Quantum chemistry, DFT
IdentifiersURN: urn:nbn:se:kth:diva-17603DOI: 10.1016/j.chemphys.2008.02.044ISI: 000256737200007ScopusID: 2-s2.0-43849097420OAI: oai:DiVA.org:kth-17603DiVA: diva2:335647
QC 201005252010-08-052010-08-052010-11-03Bibliographically approved