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.
double proton transfer
solid rocket fuel
Set Model Chemistry
ammonium dinitramide (ADN)