Figure 4
From: Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes
Energies of occupied (brown lines, orbital 234 and below) and unoccupied (turquoise lines, orbitals 235 and above) molecular orbitals (MOs) from ground state density functional theory calculations of an isolated \({[\hbox {Fe}^{{{\rm{II}}}}(\hbox {btz})_2(\hbox {bpy})]^{2+}}\) molecule. Labels (A–D) connect to experimental features in the RPES (see text and Fig. 6). Next to each plotted MO is a description of the dominant character. Dashed lines indicate the orbital is very similar to the nearby MO that is plotted.
