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

T Brinck

Chemical Physics

0301-0104 (ISSN)

Vol. 348 53-60

Ämneskategorier

Teoretisk kemi

DOI

10.1016/j.chemphys.2008.02.044