On the “Rebound” Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step
- 30 November 1999
- journal article
- Published by Wiley in Angewandte Chemie International Edition in English
- Vol. 38 (23) , 3510-3512
- https://doi.org/10.1002/(sici)1521-3773(19991203)38:23<3510::aid-anie3510>3.0.co;2-#
Abstract
Two electromeric forms, a and b (a is the ground state in a solvent) exist for the hydroxo-iron complex 1, an intermediate in the rebound mechanism of alkane hydroxylation by cytochrome P450. Results of density functional and model solvent calculations of various species are in agreement with experimental findings, and imply the role of 1 a in the rebound mechanism.Keywords
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