Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer.
نویسنده
چکیده
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.
منابع مشابه
Dehydrogenation, disproportionation and transfer hydrogenation reactions of formic acid catalyzed by molybdenum hydride compounds† †Electronic supplementary information (ESI) available. CCDC 1028432. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03128h Click here for additional data file. Click here for additional data file.
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ورودعنوان ژورنال:
- Dalton transactions
دوره 42 33 شماره
صفحات -
تاریخ انتشار 2013