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Indexed by:期刊论文

Date of Publication:2006-11-20

Journal:EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Included Journals:SCIE、Scopus

Issue:22

Page Number:4679-4686

ISSN No.:1434-1948

Key Words:bioinorganic chemistry; density functional calculations; hydrogenases; iron; isocyanide ligands

Abstract:An aromatic isocynide-substituted diiron complex 5 has been synthesized as amimic for the active site of Fe-only hydrogenases. Its structure has been fully characterised by X-ray crystallography. The 4-iodophenylisocyanide ligands in 5 are in the basal positions and are nearly parallel to each other, with pi-pi stacking interactions. Four isomeric geometries of complex 5 have been optimized by DFT calculations, and the electrochemical properties of 5 have been investigated by cyclic voltammetry in the absence and presence of p-toluenesulfonic acid (HOTs). Analysis of the cyclic voltammetric curve indicates that the reduction event at about -1.43 V is electrocatalytically active to proton reduction. This potential is more positive than that of any functionalized propanedithiolatidiiron complex. (c) Woley-VCH Verlag GmbH & Co. KGaA.