Theoretical studies on titanium pentafulvene complexes

Six titanium pentafulvene complexes are theoretically investigated and indicate a gradual change of the fulvene ligand coordination to the titanium center for dianionic η5, η1- to olefinic η6-coordination. Time-dependant DFT calculations reproduce the experimental UV data reasonably well. The absorption maxima correspond to a ligand-to-metal charge transfer from the HOMO to the LUMO+1 of the complexes.