Fullerenocene

The nature of the molecule C₆₀CrC₆₀ was studied from a theoretical point of view. Calculations on this molecule were carried out at the BPW91 level. The results are compared with those from another two molecules, dibenzenechromium that is a known and stable species, and η⁶-fullerene chromium(0) η⁶-benzene, a nonexisting molecule. This analysis has been carried out in order to study the stability of the target compound and provide useful information for its synthesis. The aromaticity of the rings in the three compounds was analyzed by means of HOMA and NICS methods whereas their intrinsic stability was estimated by means of homodesmotic reactions. The electronic structure of the three molecules was also studied. The results show fullerenocene should be a moderately stable species and should display semiconductor behaviour and some of the interesting properties of fullerene itself.