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Theoretical studies on a series of nitroaliphatic energetic compounds

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 h50% and the ratio (BDE/E) of the weakest BDE to the total energy E containing zero point energy correction. In addition, the relative stability of the title compounds is evaluated based on the analysis of calculated Mulliken population and the energy gaps between the frontier orbitals. The calculated BDEs, HOFs, and energy gaps consistently indicate that compound 1,1,1,6,6,6-hexanitro-3-hexyne is the most unstable and the compound 3,3,4,4,-tetranitro-hexane is the most stable. These results provide basic information for the molecular design of novel high energetic density materials.