TY - JOUR
T1 - Enthalpies of Formation of Nitrobuckminsterfullerenes: Extrapolation to Csub60/sub(NOsub2/sub)sub60/sub
AU - Richard, Ryan M.
N1 - Richard, R. M.; Ball, D. W. Enthalpies of formation of nitrobuckminsterfullerenes: Extrapolation to C60(NO2)60. Journal of Molecular Structure: THEOCHEM 2008, 858, 85-87.
PY - 2008/6/15
Y1 - 2008/6/15
N2 - As with polynitrocubanes, new high-energy materials will be the likely result of bonding multiple nitro groups to a buckminsterfullerene (C 60 ) backbone. Here, we present a series of semi-empirical calculations on nitrofullerenes of varying nitro content. Enough nitrofullerene molecules were calculated to allow an extrapolation to pernitrobuckminsterfullerene, or C 60 (NO 2 ) 60 .
AB - As with polynitrocubanes, new high-energy materials will be the likely result of bonding multiple nitro groups to a buckminsterfullerene (C 60 ) backbone. Here, we present a series of semi-empirical calculations on nitrofullerenes of varying nitro content. Enough nitrofullerene molecules were calculated to allow an extrapolation to pernitrobuckminsterfullerene, or C 60 (NO 2 ) 60 .
KW - Nitrofullerenes; PM3 calculations; High-energy materials
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/75
UR - http://dx.doi.org/10.1016/j.theochem.2008.02.030
U2 - 10.1016/j.theochem.2008.02.030
DO - 10.1016/j.theochem.2008.02.030
M3 - Article
VL - 858
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -