Dinitraminic acid (HDN) isomerization and self-decomposition revisited
Artikel i vetenskaplig tidskrift, 2008
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. (c) 2008 Elsevier B.V. All rights reserved.
Standard Set
double proton transfer
decomposition pathways
Cbs-qb3 Methods
quantum chemistry
Reaction Energetics
DFT
Proton-transfer
Ammonium Dinitramide
solid rocket fuel
Pericyclic-reactions
Set Model Chemistry
Density-functional Geometries
ammonium dinitramide (ADN)
Thermal-decomposition
Activation Barriers
Författare
Martin Rahm
T Brinck
Chemical Physics
0301-0104 (ISSN)
Vol. 348 1-3 53-60Ämneskategorier
Teoretisk kemi
DOI
10.1016/j.chemphys.2008.02.044