TY - JOUR
T1 - Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations
AU - Halstead, Joshua M.
AU - Whittaker, Jessica N.
N1 - 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.
PY - 2012/8/1
Y1 - 2012/8/1
N2 - 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 NH 2 and NO 2 groups.
AB - 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 NH 2 and NO 2 groups.
KW - Aminonitrocyclopropanes; High energy materials; B3LYP Calculations
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/103
UR - http://onlinelibrary.wiley.com/doi/10.1002/prep.201100102/abstract
U2 - 10.1002/prep.201100102
DO - 10.1002/prep.201100102
M3 - Article
VL - 37
JO - Propellants, Explosives, Pyrotechnics
JF - Propellants, Explosives, Pyrotechnics
ER -