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DFT‐Based Mechanistic Insights into Co‐Catalyzed Intermolecular Enantioselective C−H Activation of Arylphosphinamides and Alkynes

Year: 2025

Type: article

Abstract: ABSTRACT The mechanism of Co‐catalyzed intermolecular enantioselective C−H activation of arylphosphinamides and alkynes was carefully investigated through density functional theory (DFT) calculations. The study identifies several potential transition states (TSs), which are characterized by relatively low energy barriers and exhibit favorable reaction processes in the presence of Co(OAc) 3 . Computational results suggest that the 1:1 catalyst‐to‐ligand ratio is preferred over the 1:2 ratio. Additionally, distortion–interaction analysis of the key TS structures indicates that the regioselectivity of the products was mainly induced by favorable interactions.

Source: Asian Journal of Organic Chemistry

DOI: 10.1002/ajoc.70249

Authors: Yi Sun, Zi‐Ming Huang, Yong Wang

Institution: Soochow University

Language: English

Topic: Catalytic C–H Functionalization Methods

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funder: Priority Academic Program Development of Jiangsu Higher Education Institutions

OpenAlex ID: W4416013410

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Cites: 45

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