Abstract:Density functional theory calculations at the B3LYP/6-311G * * level are performed to study the geometric and electronic structures of a series of nitroaliphatic compounds. The heats of formation (HOF) are predicted through the designed isodesmic reactions. Thermal stabilities are evaluated via the homolytic bond dissociation energies (BDEs). Further, the correlation is developed between impact sensitivity h 50% and the ratio (BDE/E) of the weakest BDE to the total energy E containing zero point energy correct… Show more
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