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Models of High‐Valent Intermediates of Non‐Heme Diiron Alkane Monooxygenases: Electronic Structure of a Bis(μ‐oxo)diron( IV ) Complex with Locally Low‐Spin Metal Centers
Author(s) -
Ghosh Abhik,
Tangen Espen,
Gonzalez Emmanuel,
Que Lawrence
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200351768
Subject(s) - alkb , monooxygenase , alkane , electronic structure , chemistry , oxidation state , methane monooxygenase , molecule , stereochemistry , metal , catalysis , computational chemistry , combinatorial chemistry , organic chemistry , cytochrome p450 , enzyme , biochemistry , dna repair , gene
Insight into the electronic structures of high‐valent intermediates with the {Fe IV 2 (μ‐O) 2 } “diamond core” is provided by density theory calculations. These electronic structures are contrasted with nitrido‐bridged heme dimers that contain metal centers with the same oxidation state. Such diamond‐core intermediates might actually occur in the catalytic cycles of diiron alkane monooxygenases such as AlkB.