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Issue 33, 2013
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Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer

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Abstract

Density functional theory calculations reveal a complete reaction mechanism with detailed energy profiles and transition state structures for the dehydrogenation of formic acid catalyzed by an iron complex, [P(CH2CH2PPh2)3FeH]+. In the cationic reaction pathway, a β-hydride elimination process is confirmed to be the rate-determining step in this catalytic reaction. A potential reaction pathway starting with a direct hydride transfer from HCOO to Fe is found to be possible, but slightly less favorable than the catalytic cycle with a β-hydride elimination step.

Graphical abstract: Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer

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Publication details

The article was received on 05 Apr 2013, accepted on 24 Jun 2013 and first published on 25 Jun 2013


Article type: Communication
DOI: 10.1039/C3DT50908G
Citation: Dalton Trans., 2013,42, 11987-11991
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    Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer

    X. Yang, Dalton Trans., 2013, 42, 11987
    DOI: 10.1039/C3DT50908G

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