Photoelectron spectroscopy of some substituted ferrocenes

The electronic structures of six substituted ferrocenes containing bromo, carbonyl, and phosphanyl substituents have been studied by UV photoelectron spectroscopy (UPS) and ΔSCF/TDDFT calculations. Our UPS data show that splitting of Fe3d ionizations strongly decreases vs. ferrocene upon introducing benzoyl, chlorophosphine or dialkylphosphanyl groups.