Highly nitrated cyclopropanes as new high energy materials: DFT calculations on the properties of C3H6−n(NO2)n (n = 3-6)

As part of a continuing study of new potential high energy materials, here we present results of calculations on cyclopropane molecules with three or more nitro groups. DFT calculations suggest that all molecules can exist as minimum-energy stationary states. Energy calculations indicate that some nitrocyclopropanes have a specific enthalpy of decomposition in excess of 8 kJ g−1, suggesting that they be explored as new potential high energy materials.