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

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.

	PDF che_com_57-86_11370-11373_2021.pdf - Published Version Restricted to Registered users only Download (2MB) | Request a copy
	PDF d1cc04764g1.pdf - Published Supplemental Material Restricted to Registered users only Download (1MB) | Request a copy

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
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

Actions (login required)

View Item