Energetics of ammonium dinitramide decomposition steps
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abstract
The structures, energies at 0 K and enthalpies at 298 K have been computed for 37 molecules, ions and transition states that have been implicated in the thermal decomposition of ammonium dinitramide. A density functional procedure was used: DF/ B3P86/6-31 + G**. These data permit the calculation of H (298 K) for a large number of possible decomposition steps; some of these results are presented and discussed. Computed values are reported for the lattice enthalpy of ammonium dinitramide, H (298 K) = 144 kcal mol-1, its heat of sublimation to NH3 + HN(NO2)2, H (298 K) = 44 kcal mol-1, and the gas phase heat of formation of HN(NO2)2, H298f = 19 kcal mol-1. 1998 Elsevier Science B.V.
