DFT calculations reveal the origin of controllable synthesis of β-boronyl carbonyl compounds from Cu/Pd-cocatalyzed four-component borocarbonylation of vinylarenes

Author:

Liu Lin1ORCID,Liu Yanhong1,Yang Yiying1,Liu Chengbu1,Zhang Dongju1

Affiliation:

1. Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, P. R. China

Abstract

DFT calculations show that the difference in reactivity caused by different raw materials (aryl halides/trifluoromethanesulfonate) is due to the different formation rates of intermediates in copper and palladium catalytic cycles.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

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