Kinetic isotope effects in a C-H bond dissociation by the iron-oxo species of cytochrome P450

研究成果: ジャーナルへの寄稿記事

48 引用 (Scopus)

抄録

Kinetic isotope effects (KIEs) in the electronic process of the H-atom abstraction from substrate ethane by a compound I model of cytochrome P450 are discussed at the B3LYP level of density functional theory. Our calculations demonstrate that the transition state for the H-atom abstraction involves a linear (Fe)O-···H···C array and that a resultant radical species with a spin density of nearly one is bound to an iron-hydroxo complex, followed by recombination and release of product ethanol. Although the reacting system involves this carbon radical species in the course of the hydroxylation, in view of the energy profile of the reaction pathway it cannot be viewed as a stable reaction intermediate with a finite lifetime. The KIEs calculated with transition state theory are significantly dependent on temperature and substituents, falling in a range of 7-13 at 300 K.

元の言語英語
ページ(範囲)12365-12370
ページ数6
ジャーナルJournal of Physical Chemistry B
104
発行部数51
DOI
出版物ステータス出版済み - 12 1 2000
外部発表Yes

Fingerprint

cytochromes
Isotopes
isotope effect
Cytochrome P-450 Enzyme System
Iron
dissociation
iron
Reaction intermediates
Atoms
Hydroxylation
Kinetics
Ethane
reaction intermediates
kinetics
falling
ethane
Genetic Recombination
Density functional theory
atoms
Ethanol

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

これを引用

Kinetic isotope effects in a C-H bond dissociation by the iron-oxo species of cytochrome P450. / Yoshizawa, Kazunari; Kagawa, Yoshihisa; Shiota, Yoshihito.

:: Journal of Physical Chemistry B, 巻 104, 番号 51, 01.12.2000, p. 12365-12370.

研究成果: ジャーナルへの寄稿記事

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