Abstract
The electron structure of ferryl ion [FeO] 2+ active in oxidation of hydrocarbons is studied using CASSCF theory followed by ISA-MRMP correction. [FeO] 2+ is modeled by the OFe(OH) 2 species. The 5A 1 and 5B 2 states are predicted to be low-lying states for the [FeO] 2+ unit. At the decreased (H)O–Fe–O(H) angles 5B 2 becomes the ground state. The 5B 2 state appears to be a mixture of configurations with quite large weight of the split-electron-pair configuration. This state can be considered as anion-radical state of oxygen which seems to be responsible for the activity of the [FeO] 2+ moiety toward the activation of the C–H bond.
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