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- W2913359218 endingPage "661" @default.
- W2913359218 startingPage "655" @default.
- W2913359218 abstract "Abstract Palladium (Pd)‐catalyzed radical oxidative C−H carbonylation of alkanes is a useful method for functionalizing hydrocarbons, but there is still a lack of understanding of the mechanism, which restricts the application of this reaction. In this work, density functional theory (DFT) calculations were carried out to study the mechanism for a Pd‐catalyzed radical esterification reaction. Two plausible reaction pathways have been proposed and validated by DFT calculations. The computational results reveal that the generated alkyl radical prefers to add to the carbon monoxide (CO) molecule to form a carbonyl radical before bonding with the Pd species. Radical addition onto Pd followed by CO migratory insertion was unfavorable owing to the high energy barrier of the migratory insertion step. The regioselectivity of the C(sp 3 )−H carbonylation was also investigated by DFT. The results show that the regioselectivity is controlled by both the bond dissociation energy of the reacting C−H bond and the stability of the corresponding generated carbon radical. Competitive side reactions also affected the yield and regioselectivity owing to the rapid consumption of the stable radical intermediate." @default.
- W2913359218 created "2019-02-21" @default.
- W2913359218 creator A5003212465 @default.
- W2913359218 creator A5017282649 @default.
- W2913359218 creator A5029154310 @default.
- W2913359218 creator A5032610126 @default.
- W2913359218 creator A5050027776 @default.
- W2913359218 creator A5061000219 @default.
- W2913359218 creator A5080931631 @default.
- W2913359218 creator A5082067284 @default.
- W2913359218 creator A5082580932 @default.
- W2913359218 date "2019-02-13" @default.
- W2913359218 modified "2023-10-13" @default.
- W2913359218 title "Investigating the Mechanism of Palladium-Catalyzed Radical Oxidative C(sp<sup>3</sup> )−H Carbonylation: A DFT Study" @default.
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