Manoj, N and Jindal, G (2021) DFT study on Ir-quinoid catalyzed C-H functionalization: new radical reactivity or direct carbene transfer? In: Chemical Communications, 57 (86). pp. 11370-11373.
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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 proceedsviaan 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. © The Royal Society of Chemistry 2021.
Item Type: | Journal Article |
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Publication: | Chemical Communications |
Publisher: | Royal Society of Chemistry |
Additional Information: | The copyright for this article belongs to Royal Society of Chemistry |
Keywords: | Atoms; Catalysis; Design for testability; Free radical reactions; Iridium compounds, Atom-transfer; C-H functionalization; C-H insertion; Carbene transfer; DFT method; DFT study; Energy pathway; Functionalizations; Hydrogen atoms; Lower energies, Olefins |
Department/Centre: | Division of Chemical Sciences > Organic Chemistry |
Date Deposited: | 18 Nov 2021 11:11 |
Last Modified: | 18 Nov 2021 11:11 |
URI: | http://eprints.iisc.ac.in/id/eprint/70540 |
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