Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Molecular orbital splitting diagram for [FeIV(O)(TMC)(X)]2+/+ (1-X) complexes based on DFT computations using the PBE0 hybrid functional. For comparison, the orbital energies are all plotted relative to the spin-up dxy MO of each complex. MOs involved in FeIV=O π- and σ-antibonding interactions are highlighted in blue and green, respectively.
