Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 38, Pages 13584-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja905073s
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Funding
- Japan Society for the Promotion of Science [18066013, 18GS0207, 21750063]
- Kyushu University Global COE Project
- Nanotechnology Support Project
- Ministry of Culture, Sports, Science, and Technology of Japan (MEXT)
- Japan Science and Technology Agency
- Grants-in-Aid for Scientific Research [18066013, 21750063] Funding Source: KAKEN
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The molecular mechanism for H-2 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 H-2. The metal center and the PNN ligand, which can be dearomatized and aromatized again, play active and synergistic roles in H-2 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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