Alkane hydroxylation by peroxy acids: A comparison with the cytochrome P450 hydroxylation

André R. Groenhof; Andreas W. Ehlers; Koop Lammertsma

doi:10.1021/jp801720s

Alkane hydroxylation by peroxy acids: A comparison with the cytochrome P450 hydroxylation

André R. Groenhof, Andreas W. Ehlers, Koop Lammertsma

Vrije Universiteit Amsterdam

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

7 Citations (Scopus)

Abstract

Alkane hydroxylation by peroxy acids proceeds by a synchronous nonconcerted peroxy oxygen insertion into the C-H bond according to density functional theory. A comparable reaction sequence, initiated by homolytic peroxy bond cleavage, can be formulated for the alkane hydroxylation by the cytochrome P450 hydroperoxoheme Compound 0. This hydroxylation reaction proceeds by a two-step process because the formed reactive intermediate, Compound II, is significantly stabilized.

Original language	English
Pages (from-to)	12855-12861
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	112
Issue number	50
DOIs	https://doi.org/10.1021/jp801720s
Publication status	Published - 18 Dec 2008
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp801720s

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abstract = "Alkane hydroxylation by peroxy acids proceeds by a synchronous nonconcerted peroxy oxygen insertion into the C-H bond according to density functional theory. A comparable reaction sequence, initiated by homolytic peroxy bond cleavage, can be formulated for the alkane hydroxylation by the cytochrome P450 hydroperoxoheme Compound 0. This hydroxylation reaction proceeds by a two-step process because the formed reactive intermediate, Compound II, is significantly stabilized.",

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AU - Ehlers, Andreas W.

AU - Lammertsma, Koop

PY - 2008/12/18

Y1 - 2008/12/18

N2 - Alkane hydroxylation by peroxy acids proceeds by a synchronous nonconcerted peroxy oxygen insertion into the C-H bond according to density functional theory. A comparable reaction sequence, initiated by homolytic peroxy bond cleavage, can be formulated for the alkane hydroxylation by the cytochrome P450 hydroperoxoheme Compound 0. This hydroxylation reaction proceeds by a two-step process because the formed reactive intermediate, Compound II, is significantly stabilized.

AB - Alkane hydroxylation by peroxy acids proceeds by a synchronous nonconcerted peroxy oxygen insertion into the C-H bond according to density functional theory. A comparable reaction sequence, initiated by homolytic peroxy bond cleavage, can be formulated for the alkane hydroxylation by the cytochrome P450 hydroperoxoheme Compound 0. This hydroxylation reaction proceeds by a two-step process because the formed reactive intermediate, Compound II, is significantly stabilized.

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AN - SCOPUS:58149151078

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JO - Journal of Physical Chemistry A

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Alkane hydroxylation by peroxy acids: A comparison with the cytochrome P450 hydroxylation

Abstract

ASJC Scopus subject areas

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