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Electronic structure and absorption spectra of biferrocenyl and bisfulvalenide diiron radical cations: detection and assignment of new low-energy transitions

Warratz, Ralf ; Aboulfadl, Hanane ; Bally, Thomas ; Tuczek, Felix

In: Chemistry - A European Journal, 2009, vol. 15, no. 7, p. 1604 - 1617

Low-energy electronic transitions have been detected spectroscopically in the FeII-FeIII mixed-valent biferrocenyl radical cation, but are absent in the spectra of the neutral analogue. They have been assigned by time-dependent DFT calculations (squares in figure). Analogous investigations were performed for the bisfulvalenide FeII-FeIII radical cation....