Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations
Propellants, Explosives, Pyrotechnics
The structures, vibrational spectra, and thermodynamic properties of three cyclopropane derivatives with amino and nitro substitutions were evaluated using standard density functional calculations. Calculations of thermodynamic properties show that the energy content per unit mass of these compounds is higher than current high energy materials. The actual density of these substances may be higher than that calculated because of expected intermolecular interactions between adjacent NH2 and NO2 groups.
Halstead, J. M.; Whittaker, J. N.; Ball, D. W. Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations. Propellants, Explosives, Pyrotechnics 2012, 37, 498-501.