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Chemistry. 2013 Sep 2;19(36):11869-73. doi: 10.1002/chem.201301970. Epub 2013 Jul 31.

One site is enough: a theoretical investigation of iron-catalyzed dehydrogenation of formic Acid.

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  • 1Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691 Stockholm (Sweden), Fax: (+46) 8-5537-8590.


Dehydrogenation of HCO2H: The reaction mechanism for the dehydrogenation of formic acid catalyzed by a highly active and selective iron complex has been studied by DFT. The most favorable pathway shows the hydride in Fe-H complexes acting as a spectator ligand throughout the catalytic cycle. This result opens up the Fe complex for modification in order to achieve more efficient and selective catalysts.

Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.


carbon dioxide; decarboxylation; density functional caclulations; homogeneous catalysis; iron

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