Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

Samüel P. De Visser; Devesh Kumar; Ronny Neumann; Sason Shaik

doi:10.1002/anie.200453867

Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

Samüel P. De Visser^*, Devesh Kumar, Ronny Neumann, Sason Shaik

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

70 Scopus citations

Abstract

The structure and reactivity of high-valent Fe^VO and Mn ^VIO oxidation catalysts containing a polyoxometalate [PW ₁₁O₃₉]^7- lacunary ligand (2) have been investigated by a computational study. Calculations have demonstrated there is an intriguing analogy between these species and the active species (1) of the enzyme cytochrome P450 (see scheme).

Original language	English
Pages (from-to)	5661-5665
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	43
Issue number	42
DOIs	https://doi.org/10.1002/anie.200453867
State	Published - 25 Oct 2004

Keywords

Cytochrome P450
Density functional calculations
Metalloporphyrins
Oxidation
Polyoxometalates

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10.1002/anie.200453867

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title = "Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?",

abstract = "The structure and reactivity of high-valent FeVO and Mn VIO oxidation catalysts containing a polyoxometalate [PW 11O39]7- lacunary ligand (2) have been investigated by a computational study. Calculations have demonstrated there is an intriguing analogy between these species and the active species (1) of the enzyme cytochrome P450 (see scheme).",

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Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes? / De Visser, Samüel P.; Kumar, Devesh; Neumann, Ronny et al.
In: Angewandte Chemie - International Edition, Vol. 43, No. 42, 25.10.2004, p. 5661-5665.

Research output: Contribution to journal › Article › peer-review

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T2 - How do they compare with the iron-oxo active species of heme enzymes?

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AU - Kumar, Devesh

AU - Neumann, Ronny

AU - Shaik, Sason

PY - 2004/10/25

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KW - Cytochrome P450

KW - Density functional calculations

KW - Metalloporphyrins

KW - Oxidation

KW - Polyoxometalates

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Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

Abstract

Keywords

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