High-Level Calculations on Nitrosooxyalanes: Possible New High-Energy Materials?
As part of our survey of new potential high-energy materials, we have calculated the structures, vibrational frequencies and spectra, and various enthalpies of reaction for nitrosooxy-, dinitrosooxy-, and trinitrosooxyalane. Although the initial intent was to determine the properties of nitroalanes, in all cases the bonding to the central aluminum atom was through an oxygen atom of the NO2 group. All molecules optimized to a near planar structure. Calculations of their reaction energies showed that the higher the nitrosooxy content, the more negative the enthalpies of formation, with enthalpies of combustion or decomposition falling precipitously.