Theoretical studies for large tunneling and the hydrogen-transfer mechanism in the C-H activation of CH3CN by a Di(μ-oxo)diiron(IV) complex: A model for intermediate Q in soluble methane monooxygenase

Binh Khanh Mai; Yongho Kim

doi:10.1002/chem.201204488

Theoretical studies for large tunneling and the hydrogen-transfer mechanism in the C-H activation of CH₃CN by a Di(μ-oxo)diiron(IV) complex: A model for intermediate Q in soluble methane monooxygenase

Binh Khanh Mai
, Yongho Kim

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

11 Citations (Scopus)

Abstract

Tracking the transfer: The potential-energy surface along the intrinsic reaction coordinate was constructed to study the detailed mechanism of hydrogen transfer in the C-H activation of CH₃CN by a di(μ-oxo)diiron(IV) complex (see figure). The diiron core structure is distorted significantly before the actual hydrogen transfer, and the reduction of Fe^IV to Fe^III occurs gradually with the hydrogen transfer.

Original language	English
Pages (from-to)	3568-3572
Number of pages	5
Journal	Chemistry - A European Journal
Volume	19
Issue number	11
DOIs	https://doi.org/10.1002/chem.201204488
Publication status	Published - 11 Mar 2013

Keywords

C-H activation
enzymes
hydrogen transfer
isotope effects
tunneling effect

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10.1002/chem.201204488

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Theoretical studies for large tunneling and the hydrogen-transfer mechanism in the C-H activation of CH₃CN by a Di(μ-oxo)diiron(IV) complex: A model for intermediate Q in soluble methane monooxygenase. / Khanh Mai, Binh; Kim, Yongho.
In: Chemistry - A European Journal, Vol. 19, No. 11, 11.03.2013, p. 3568-3572.

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

TY - JOUR

T1 - Theoretical studies for large tunneling and the hydrogen-transfer mechanism in the C-H activation of CH3CN by a Di(μ-oxo)diiron(IV) complex

T2 - A model for intermediate Q in soluble methane monooxygenase

AU - Khanh Mai, Binh

AU - Kim, Yongho

PY - 2013/3/11

Y1 - 2013/3/11

N2 - Tracking the transfer: The potential-energy surface along the intrinsic reaction coordinate was constructed to study the detailed mechanism of hydrogen transfer in the C-H activation of CH3CN by a di(μ-oxo)diiron(IV) complex (see figure). The diiron core structure is distorted significantly before the actual hydrogen transfer, and the reduction of FeIV to FeIII occurs gradually with the hydrogen transfer.

AB - Tracking the transfer: The potential-energy surface along the intrinsic reaction coordinate was constructed to study the detailed mechanism of hydrogen transfer in the C-H activation of CH3CN by a di(μ-oxo)diiron(IV) complex (see figure). The diiron core structure is distorted significantly before the actual hydrogen transfer, and the reduction of FeIV to FeIII occurs gradually with the hydrogen transfer.

KW - C-H activation

KW - enzymes

KW - hydrogen transfer

KW - isotope effects

KW - tunneling effect

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M3 - Article

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ER -

Theoretical studies for large tunneling and the hydrogen-transfer mechanism in the C-H activation of CH₃CN by a Di(μ-oxo)diiron(IV) complex: A model for intermediate Q in soluble methane monooxygenase

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