Abstract
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.
[Display omitted] This work describes the electronic structure of ferrocenes with important applications as catalysts for green chemistry or as photoinitiators.
► We describe the electronic structure of ferrocenes which act as catalysts for green chemistry or as photoinitiators. ► We also show the electronic structure of their corresponding radical cations. ► We relate the electronic structures to catalysis and photoinitiation.