A novel complex featuring a mesoionic carbene [Fe₂(CO)(trz)(μ-pdt)] () (trz = 1-phenyl-l,3-methyl,4-butyl-1,2,3-triazol-5-ylidene), was synthesized and spectroscopically and structurally characterized. The reductive behaviour of this compound in the presence and in the absence of acid (CH₃CO₂H) was examined by cyclic voltammetry (CV) that revealed the lack of efficient activity towards proton reduction.
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Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase models.
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School of Materials Science and Engineering, North University of China, Taiyuan 030051, PR China. Electronic address:
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The novel dinuclear complex related to the [FeFe]-hydrogenases active site, [Fe(μ-pdt)(κ-dmpe)(CO)] (), is highly reactive toward chlorinated compounds CHCl ( = 1, 2) affording selectively terminal or bridging chloro diiron isomers through a C-Cl bond activation. DFT calculations suggest a cooperative mechanism involving a formal concerted regioselective chloronium transfer depending on the unrotated or rotated conformation of two isomers of .
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