TY - JOUR
T1 - New Potential High Energy Materials: High-Level Calculations on the Properties of Aminonitromethanes
AU - Mathews, Kelly Y.
N1 - Mathews, K. Y.; Ball, D. W. New potential high energy materials: High-level calculations on the properties of aminonitromethanes. Journal of Molecular Structure: THEOCHEM 2008, 868, 78-81.
PY - 2008/11/15
Y1 - 2008/11/15
N2 - In this study, we explore the possibility that methane substituted with one or two amino and nitro groups might act as high energy materials. G2 and G3 calculations were performed to determine optimized geometries, vibrational frequencies and spectra, enthalpies of formation, and enthalpies of combustion or decomposition of aminonitromethane and diaminodinitromethane.
AB - In this study, we explore the possibility that methane substituted with one or two amino and nitro groups might act as high energy materials. G2 and G3 calculations were performed to determine optimized geometries, vibrational frequencies and spectra, enthalpies of formation, and enthalpies of combustion or decomposition of aminonitromethane and diaminodinitromethane.
KW - G2 calculations; G3 calculations; Aminonitromethane; Diaminodinitromethane
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/74
UR - http://dx.doi.org/10.1016/j.theochem.2008.08.011
U2 - 10.1016/j.theochem.2008.08.011
DO - 10.1016/j.theochem.2008.08.011
M3 - Article
VL - 868
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -