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• W2080492353 abstract "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." @default.
• W2080492353 created "2016-06-24" @default.
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• W2080492353 date "2008-06-01" @default.
• W2080492353 modified "2023-10-02" @default.
• W2080492353 title "Dinitraminic acid (HDN) isomerization and self-decomposition revisited" @default.
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• W2080492353 doi "https://doi.org/10.1016/j.chemphys.2008.02.044" @default.
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