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Dalton Trans. 2010 Feb 28;39(8):1972-8. doi: 10.1039/b919779f. Epub 2010 Jan 11.

On the mechanism of carbonyl hydrogenation catalyzed by iron catalyst.

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  • 1College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, 250014, PR China.


Density functional theory calculations have been performed to investigate the detailed mechanism of the carbonyl hydrogenation catalyzed by the first well-defined bifunctional iron catalyst. The catalytic reaction proceeds by hydrogen transfer and dihydrogen activation. The hydrogen transfer reaction occurs via the bifunctional mechanism in which the two hydrogen atoms attached on the Fe and O of the catalyst are transferred to the oxygen and carbon atom of the carbonyl compound concertedly. Both the alcohol-mediated and nonalcohol-mediated dihydrogen activation processes are explored.

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