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On the "Rebound" Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step.

PubMed
Authors: Filatov M, Harris N, Shaik S

Year

1999

Paper ID

13352

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

58

Citations

92

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.

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  • 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...

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