Density functional calculations were performed on a series of nitro-substituted
spiropentane molecules to assess their possible value as
new high energy materials. Calculations on 64 isomers indicate
that, as with other highly nitro-substituted systems, the specific
enthalpy of combustion decreased with increasing nitro content.
Calculations on 10 of the isomers (with six or more NO2 groups)
having sufficient oxygen for complete oxidation also showed a
decrease in specific enthalpies of decomposition with increasing
nitro content.