Abstract
Relative energies of C60FN fluorofullerenes are reproduced reasonably well at the B3LYP/6- 311G** level of theory employed in conjunction with isodesmic transfluorination reactions, although overestimation of steric repulsions among non-bonded atoms is evident for species with larger values of N. On the other hand, the MNDO method is found to be less suitable for studies of fluorofullerene thermochemistry. The gas-phase standard enthalpy of formation of the C60F18 species is predicted to lie between −1500 kJ mol−1 and −1400 kJ mol−1.
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