Theoretical Calculation of C-N Bond Dissociation Energies for [60] Polynitrofullerene

The C-N bond dissociation energies,averaged C-N bond dissociation energies and averag nitryl binding energies of fourteen kinds of [60] polynitrofullerenes were calculated with the PBE density functional theory method.It is found that the C-N bond dissociation energies range from 137.14 to 158.51 kJ/mol,averag C-N bond dissociation energies range from 168.56 to 177.78 kJ/mol and averag nitryl binding energies range from-40.47 to-50.92 kJ/mol,respectively.It showed that the C-N bond dissociation energies vary little when nitryls increased from two to eight.The 1,2 mode precedes to the 1,4 mode,and the symmetry of [60]polynitrofullerene contributes to C-N bond dissociation energies negligibly.