Issue 86, 2021

DFT study on Ir-quinoid catalyzed C–H functionalization: new radical reactivity or direct carbene transfer?

Abstract

DFT methods are used to probe the mechanism of a newly developed Ir-quinoid catalyzed C(sp3)–H functionalization of 1,4 dienes. The lowest energy pathway proceeds via an old-school concerted C–H insertion as opposed to a unique hydrogen atom transfer process proposed previously. The concertedness of the reaction shows an intriguing dependence on sterics of the diene leading to either inserted or dehydrogenated products. We use these new insights to tune the axial ligand, and design a more efficient catalyst.

Graphical abstract: DFT study on Ir-quinoid catalyzed C–H functionalization: new radical reactivity or direct carbene transfer?

Supplementary files

Article information

Article type
Communication
Submitted
26 août 2021
Accepted
05 oct. 2021
First published
06 oct. 2021

Chem. Commun., 2021,57, 11370-11373

DFT study on Ir-quinoid catalyzed C–H functionalization: new radical reactivity or direct carbene transfer?

N. Manoj and G. Jindal, Chem. Commun., 2021, 57, 11370 DOI: 10.1039/D1CC04764G

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