DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase

研究成果: ジャーナルへの寄稿記事

抄録

The exact structure of the active site of intermediate Q, the methane-oxidizing species of soluble methane monooxygenase (sMMO), and the reaction mechanism of Q with methane molecule are still not fully clear. To gain further insights into the structure and reaction mechanism, we study different structure models of Q, including several new models not reported earlier, by performing broken-symmetry density functional theory calculations. Different reaction pathways of methane activated by Q with different structure models, including the radical and non-radical mechanism, are explored to evaluate which structure model is the most possible intermediate and the favorable catalytic mechanism. We expect our results to provide new insights into the catalytic oxidation of methane by sMMO and to promote the design of new catalysts.

元の言語英語
ジャーナルUnknown Journal
出版物ステータス出版済み - 2011

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methane monooxygenase
Hydroxylation
Methane
Discrete Fourier transforms
Model structures
methane
Catalytic oxidation
Density functional theory
Catalysts
Molecules
symmetry
catalyst

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

これを引用

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title = "DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase",
abstract = "The exact structure of the active site of intermediate Q, the methane-oxidizing species of soluble methane monooxygenase (sMMO), and the reaction mechanism of Q with methane molecule are still not fully clear. To gain further insights into the structure and reaction mechanism, we study different structure models of Q, including several new models not reported earlier, by performing broken-symmetry density functional theory calculations. Different reaction pathways of methane activated by Q with different structure models, including the radical and non-radical mechanism, are explored to evaluate which structure model is the most possible intermediate and the favorable catalytic mechanism. We expect our results to provide new insights into the catalytic oxidation of methane by sMMO and to promote the design of new catalysts.",
author = "Huang, {Shu Ping} and Yoshihito Shiota and Kazunari Yoshizawa",
year = "2011",
language = "English",
journal = "Quaternary International",
issn = "1040-6182",
publisher = "Elsevier Limited",

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AU - Huang, Shu Ping

AU - Shiota, Yoshihito

AU - Yoshizawa, Kazunari

PY - 2011

Y1 - 2011

N2 - The exact structure of the active site of intermediate Q, the methane-oxidizing species of soluble methane monooxygenase (sMMO), and the reaction mechanism of Q with methane molecule are still not fully clear. To gain further insights into the structure and reaction mechanism, we study different structure models of Q, including several new models not reported earlier, by performing broken-symmetry density functional theory calculations. Different reaction pathways of methane activated by Q with different structure models, including the radical and non-radical mechanism, are explored to evaluate which structure model is the most possible intermediate and the favorable catalytic mechanism. We expect our results to provide new insights into the catalytic oxidation of methane by sMMO and to promote the design of new catalysts.

AB - The exact structure of the active site of intermediate Q, the methane-oxidizing species of soluble methane monooxygenase (sMMO), and the reaction mechanism of Q with methane molecule are still not fully clear. To gain further insights into the structure and reaction mechanism, we study different structure models of Q, including several new models not reported earlier, by performing broken-symmetry density functional theory calculations. Different reaction pathways of methane activated by Q with different structure models, including the radical and non-radical mechanism, are explored to evaluate which structure model is the most possible intermediate and the favorable catalytic mechanism. We expect our results to provide new insights into the catalytic oxidation of methane by sMMO and to promote the design of new catalysts.

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