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.

Graphical abstractThis work describes the electronic structure of ferrocenes with important applications as catalysts for green chemistry or as photoinitiators.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► 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.