Hidden radical reactivity of the [FeO]2+ group of the (hydro)oxide species in the H-abstraction from methane: a DFT and CASPT2 study
Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII-O* causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of model iron hydroxide species FeO(OH)2, Fe2O(OH)5, and Fe4O5(OH)3 as an example.
physics.chem-ph↗