Electronic structure of 2,5-dimethylazaferrocene

The electronic structure of 2,5-dimethylazaferrocene has been studied by UV photoelectron spectroscopy (UPS) and high-level DFT methods. UPS data have been used to assign the previously reported spectrum of its radical-cation. We show that aza substitution enhances mixing/interaction between Fe 3d and ligand π-orbitals.