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

Access to Document

10.1002/anie.200453867

Cite this

@article{6e4c7e14a22f4aa491cd621c93c11402,

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).",

keywords = "Cytochrome P450, Density functional calculations, Metalloporphyrins, Oxidation, Polyoxometalates",

author = "{De Visser}, {Sam{\"u}el P.} and Devesh Kumar and Ronny Neumann and Sason Shaik",

year = "2004",

month = oct,

day = "25",

doi = "10.1002/anie.200453867",

language = "אנגלית",

volume = "43",

pages = "5661--5665",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

publisher = "John Wiley and Sons Ltd",

number = "42",

}

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

TY - JOUR

T1 - Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands

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

AU - De Visser, Samüel P.

AU - Kumar, Devesh

AU - Neumann, Ronny

AU - Shaik, Sason

PY - 2004/10/25

Y1 - 2004/10/25

N2 - 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).

AB - 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).

KW - Cytochrome P450

KW - Density functional calculations

KW - Metalloporphyrins

KW - Oxidation

KW - Polyoxometalates

UR - http://www.scopus.com/inward/record.url?scp=8444244518&partnerID=8YFLogxK

U2 - 10.1002/anie.200453867

DO - 10.1002/anie.200453867

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

C2 - 15495193

AN - SCOPUS:8444244518

SN - 1433-7851

VL - 43

SP - 5661

EP - 5665

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 42

ER -

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

Access to Document

Other files and links

Fingerprint

Cite this