Metal-ligand cooperation in H2 production and H2O decomposition on a Ru(II) PNN complex

The role of ligand dearomatization- aromatization

研究成果: ジャーナルへの寄稿記事

72 引用 (Scopus)

抄録

(Chemical Equation Presented) The molecular mechanism for H2 production and H2O decomposition on an aromatic Ru(II) PNN complex developed by Milstein and co-workers has been elucidated by detailed density functional theory calculations. The rate-determining step is heterolytic coupling of the hydride with a proton transferred from the PNN ligand, which leads to the formation of H2. The metal center and the PNN ligand, which can be dearomatized and aromatized again, play active and synergistic roles in H2 production and the succeeding H2O decomposition. Formation of the cis-dihydroxo complex as the main final product is a result of thermodynamic control.

元の言語英語
ページ(範囲)13584-13585
ページ数2
ジャーナルJournal of the American Chemical Society
131
発行部数38
DOI
出版物ステータス出版済み - 10 13 2009

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Aromatization
Metals
Ligands
Decomposition
Thermodynamics
Hydrides
Density functional theory
Protons

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

これを引用

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abstract = "(Chemical Equation Presented) The molecular mechanism for H2 production and H2O decomposition on an aromatic Ru(II) PNN complex developed by Milstein and co-workers has been elucidated by detailed density functional theory calculations. The rate-determining step is heterolytic coupling of the hydride with a proton transferred from the PNN ligand, which leads to the formation of H2. The metal center and the PNN ligand, which can be dearomatized and aromatized again, play active and synergistic roles in H2 production and the succeeding H2O decomposition. Formation of the cis-dihydroxo complex as the main final product is a result of thermodynamic control.",
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AB - (Chemical Equation Presented) The molecular mechanism for H2 production and H2O decomposition on an aromatic Ru(II) PNN complex developed by Milstein and co-workers has been elucidated by detailed density functional theory calculations. The rate-determining step is heterolytic coupling of the hydride with a proton transferred from the PNN ligand, which leads to the formation of H2. The metal center and the PNN ligand, which can be dearomatized and aromatized again, play active and synergistic roles in H2 production and the succeeding H2O decomposition. Formation of the cis-dihydroxo complex as the main final product is a result of thermodynamic control.

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