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

Inorg Chem. 2023 Dec 25;62(51):20913-20918. doi: 10.1021/acs.inorgchem.3c03481. Epub 2023 Dec 4.

Abstract

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.

MeSH terms

  • Catalytic Domain
  • Density Functional Theory
  • Hydrogenase* / chemistry
  • Iron-Sulfur Proteins* / chemistry
  • Isomerism

Substances

  • Hydrogenase
  • Iron-Sulfur Proteins