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- W2569406543 abstract "Abstract N‐Heterocyclic carbenes (NHC) are commonly featured as ligands in transition metal catalysis. Recently, a cyclic system containing four NHC groups with a central iron atom was synthesized and its iron(IV)‐oxo species, [Fe IV (O)(cNHC 4 )] 2+ , was characterized. This tetracyclic NHC ligand system may give the iron(IV)‐oxo species unique catalytic properties as compared to traditional non‐heme and heme iron ligand systems. Therefore, we performed a computational study on the structure and reactivity of the [Fe IV (O)(cNHC 4 )] 2+ complex in substrate hydroxylation and epoxidation reactions. The reactivity patterns are compared with cytochrome P450 Compound I and non‐heme iron(IV)‐oxo models and it is shown that the [Fe IV (O)(cNHC 4 )] 2+ system is an effective oxidant with oxidative power analogous to P450 Compound I. Unfortunately, in polar solvents, a solvent molecule will bind to the sixth ligand position and decrease the catalytic activity of the oxidant. A molecular orbital and valence bond analysis provides insight into the origin of the reactivity differences and makes predictions of how to further exploit these systems in chemical catalysis." @default.
- W2569406543 created "2017-01-13" @default.
- W2569406543 creator A5016167248 @default.
- W2569406543 creator A5060521012 @default.
- W2569406543 date "2017-02-01" @default.
- W2569406543 modified "2023-10-16" @default.
- W2569406543 title "Oxygen Atom Transfer Using an Iron(IV)-Oxo Embedded in a Tetracyclic N-Heterocyclic Carbene System: How Does the Reactivity Compare to Cytochrome P450 Compound I?" @default.
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