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C–Cl Bond Activation at Rotated vs Unrotated Dinuclear Site Related to [FeFe]-Hydrogenases

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journal contribution
posted on 2023-12-04, 16:05 authored by Lucile Chatelain, Federica Arrigoni, Philippe Schollhammer, Giuseppe Zampella
The novel dinuclear complex related to the [FeFe]-hydrogenases active site, [Fe2(μ-pdt)(κ2-dmpe)2(CO)2] (1), is highly reactive toward chlorinated compounds CHxCl4–x (x = 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 1.

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