One Site Is Enough: A Theoretical Investigation of Iron‐Catalyzed Dehydrogenation of Formic Acid. Issue 36 (31st July 2013)

• Record Type: Journal Article
• Authors: Sánchez‐de‐Armas, Rocío; Xue, Liqin; Ahlquist, Mårten S. G.
• Is Part Of: Chemistry. Volume 19:Issue 36(2013)
• Page Start: 11869
• Page End: 11873
• Publication Date: 2013-07-31
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201301970
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>Dehydrogenation of HCO₂H</bold>: The reaction mechanism for the dehydrogenation of formic acid catalyzed by a highly active and selective iron complex (see figure) 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.<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg36r4bp9b" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>