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Theoretical Studies on Mechanism of Pd2+-Catalyzed Regioselective C-H Acylation of Azoxybenzenes with α-Oxocarboxylic Acids

Abstract

The reaction mechanism of the Pd2+-catalyzed regioselective C(sp2)-H acylation of azoxybenzenes with α-oxocarboxylic acids has been studied by density functional theory (DFT) calculations. This reaction mechanism involves five major steps: C-H activation, deprotonation, decarboxylation, reductive elimilation and oxidation. Our calculation results indicate that the N-coordinated pathway is better than O-coordinated pathway, which can be interpreted by distortion-interaction analysis of the C-H bond activation transition states. Furthermore, we also suggest the C-H bond acylation of aryl 1 is more favorable than aryl 2, which can be attributed to the five-membered ring transition states are better than four-membered ring transition states and the ON-group has positive charge.

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Publication details

The article was received on 02 Aug 2018, accepted on 10 Sep 2018 and first published on 11 Sep 2018


Article type: Paper
DOI: 10.1039/C8DT03154A
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Theoretical Studies on Mechanism of Pd2+-Catalyzed Regioselective C-H Acylation of Azoxybenzenes with α-Oxocarboxylic Acids

    P. hu, S. Wang, Y. Wang, C. Deng and W. Zhang, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT03154A

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