The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds

The ground and excited states of iron(II) bis(dipyridylbenzene) were probed by means of DFT and TDDFT. In comparison to the well-known Fe(tpy)(2)(2+), this neutral complex should not suffer from ligand loss, and it displays a better absorption profile in the visible region. The relative energies of the spectroscopically relevant excited states ((MLCT)-M-3, (MC)-M-3, (MLCT)-M-5, and (MC)-M-5) are quite different from those of its archetypical counterpart and thus make it a promising candidate for photophysics in general.