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Can Bis(imino)pyridine Iron, (PDI)FeL1L2, Complexes Catalyze C–H Bond Functionalization?

A. Varela-Álvarez, D. Musaev
Published 2013 · Chemistry

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The DFT approach is used to analyse the mechanism and controlling factors of (PDI)FeII(N2)2 and (PDI)FeIICl(OEt2) complexes (i.e. a combination of a earth-abundant metal (Fe) and a non-innocent bis(imino)pyridine (PDI) ligand) catalyzed benzylic C–H bond functionalization by unsubstituted and donor–acceptor diazocarbenes. Results suggest that the use of (PDI)FeCl(OEt2) complex and donor–acceptor carbenes is absolutely necessary for the benzylic C–H bond alkylation. Furthermore, the non-innocent PDI ligand acts as a one-electron oxidant upon formation of the reactive (PDI)Fe(Cl)CR1R2 carbenoid.
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