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Electron configuration of the [FeO](2+) group in the H-abstraction from methane: oxyl versus ferryl by Zilberberg, Igor L. is a scholarly article available to read on EtoBox.

What is Electron configuration of the [FeO](2+) group in the H-abstraction from methane: oxyl versus ferryl about?

This account presents author's opinion on the mechanism of the H-abstraction from methane by the [FeO](2+) group. In the course of reaction with hydrogen, the Fe-O bond in the ferryl configuration becomes elongated causing transfer of the spin-up electron from one of doubly occupied bonding orbitals leaving behind single spin-down electron on oxygen. This oxygen in so-formed oxyl configuration of the [FeO](2+) moiety then easily accept the spin-up hydrogen atom from methane in the same way as the radical-localized oxygen does. This mechanism is compared with the scheme in which the hydrogen is accepted by low-lying unoccupied antibonding orbital in the ferryl configuration.

Author

Zilberberg, Igor L.

Published

2018

Language

EN