Two-state reactivity in the rebound step of alkane hydroxylation by cytochrome P-450: Origins of free radicals with finite lifetimes

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

doi:10.1002/1521-3773(20000602)39:11<2003::AID-ANIE2003>3.0.CO;2-M

Two-state reactivity in the rebound step of alkane hydroxylation by cytochrome P-450: Origins of free radicals with finite lifetimes

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

^*Corresponding author for this work

Institute of Chemistry

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

103 Scopus citations

Abstract

The model rebound step of alkane hydroxylation exhibits a low-spin (LS) rebound with no barrier, but shows a barrier for the high-spin process (HS). Free radicals are expected primarily in the high-spin rebound. Data from radical clock experiments are examined in terms of this two-state scenario.

Original language	English
Pages (from-to)	2003-2007
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	39
Issue number	11
DOIs	https://doi.org/10.1002/1521-3773(20000602)39:11<2003::AID-ANIE2003>3.0.CO;2-M
State	Published - 2 Jun 2000

Keywords

Density functional calculations center dot enzyme catalysis
Hydroxylations
Oxygenases
Radicals

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10.1002/1521-3773(20000602)39:11<2003::AID-ANIE2003>3.0.CO;2-M

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abstract = "The model rebound step of alkane hydroxylation exhibits a low-spin (LS) rebound with no barrier, but shows a barrier for the high-spin process (HS). Free radicals are expected primarily in the high-spin rebound. Data from radical clock experiments are examined in terms of this two-state scenario.",

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AU - Cohen, Shimrit

AU - Filatov, Michael

AU - Ogliaro, François

AU - Shaik, Sason

PY - 2000/6/2

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N2 - The model rebound step of alkane hydroxylation exhibits a low-spin (LS) rebound with no barrier, but shows a barrier for the high-spin process (HS). Free radicals are expected primarily in the high-spin rebound. Data from radical clock experiments are examined in terms of this two-state scenario.

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KW - Density functional calculations center dot enzyme catalysis

KW - Hydroxylations

KW - Oxygenases

KW - Radicals

UR - https://www.scopus.com/pages/publications/0034595865

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Two-state reactivity in the rebound step of alkane hydroxylation by cytochrome P-450: Origins of free radicals with finite lifetimes

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Keywords

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