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One Site Is Enough: A Theoretical Investigation of Iron‐Catalyzed Dehydrogenation of Formic Acid
Author(s) -
SánchezdeArmas Rocío,
Xue Liqin,
Ahlquist Mårten S. G.
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201301970
Subject(s) - dehydrogenation , formic acid , catalysis , hydride , catalytic cycle , chemistry , ligand (biochemistry) , inorganic chemistry , combinatorial chemistry , photochemistry , hydrogen , organic chemistry , biochemistry , receptor
Dehydrogenation of HCO 2 H : 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.
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