The heats of formation, combustion, and decomposition for a number of di-substituted acetylenes were investigated for their potential use as precursors for high energy dense materials.   Geometry optimizations for species containing combinations of the -F, -NF2, -NH2, -NO2, -NO3, and -N3 groups were carried out at the B3LYP/6-311G** level of theory.  The potential of each molecule as a high energy dense material was evaluated by examining the heat of formation and compared to experimental results where known.  The stability of each molecule was evaluated based on the heats of combustion and decomposition.  Compounds with large positive heats of formation  and good stabilities will be included in further studies involving the cyclooligomerization of the di-substituted acetylenes as a pathway to substituted cubanes.

Theoretical investigation of di-substituted acetylenes as potential precursors for high energy dense materials

247th National Meeting (2014)

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