The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor

François Ogliaro; Shimrit Cohen; Michael Filatov; Nathan Harris; Sason Shaik

doi:10.1002/1521-3773(20001103)39:21<3851::AID-ANIE3851>3.0.CO;2-9

The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor

François Ogliaro
, Shimrit Cohen
, Michael Filatov
, Nathan Harris
, Sason Shaik^*

^*Corresponding author for this work

Institute of Chemistry

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

85 Scopus citations

Abstract

The Fe(IV)-S bond of P450 iron oxene (1) has a small dissociation energy (6.3 kcal mol^-1) and can vary its length with only a low energy cost, as a result of charge transfer from the ligand sulfur atom to porphyrin. P450 iron oxene is a redox mesomerism hybrid modulated by the Fe-S distance and the polarity of the environment.

Original language	English
Pages (from-to)	3851-3855
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	39
Issue number	21
DOIs	https://doi.org/10.1002/1521-3773(20001103)39:21<3851::AID-ANIE3851>3.0.CO;2-9
State	Published - 3 Nov 2000

Keywords

Charge transfer
Density functional calculations
Enzyme catalysis
Metalloenzymes

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10.1002/1521-3773(20001103)39:21<3851::AID-ANIE3851>3.0.CO;2-9

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abstract = "The Fe(IV)-S bond of P450 iron oxene (1) has a small dissociation energy (6.3 kcal mol-1) and can vary its length with only a low energy cost, as a result of charge transfer from the ligand sulfur atom to porphyrin. P450 iron oxene is a redox mesomerism hybrid modulated by the Fe-S distance and the polarity of the environment.",

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AU - Filatov, Michael

AU - Harris, Nathan

AU - Shaik, Sason

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N2 - The Fe(IV)-S bond of P450 iron oxene (1) has a small dissociation energy (6.3 kcal mol-1) and can vary its length with only a low energy cost, as a result of charge transfer from the ligand sulfur atom to porphyrin. P450 iron oxene is a redox mesomerism hybrid modulated by the Fe-S distance and the polarity of the environment.

AB - The Fe(IV)-S bond of P450 iron oxene (1) has a small dissociation energy (6.3 kcal mol-1) and can vary its length with only a low energy cost, as a result of charge transfer from the ligand sulfur atom to porphyrin. P450 iron oxene is a redox mesomerism hybrid modulated by the Fe-S distance and the polarity of the environment.

KW - Charge transfer

KW - Density functional calculations

KW - Enzyme catalysis

KW - Metalloenzymes

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The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor

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