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Molecules 2017, 22(11), 1912; doi:10.3390/molecules22111912

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations

Department of Biology and Environment, Jiyang College of Zhejiang A&F University, Shaoxing 311800, China
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Received: 6 October 2017 / Accepted: 1 November 2017 / Published: 6 November 2017
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Abstract

The reaction mechanism of Cu-catalyzed C-H hydroxylation/C-S coupling was studied using electrospray ionization high resolution mass spectrometry (ESI-HR MS) and density functional theory calculations (DFT). Notably, a series of CuI and CuIII complexes were observed as key intermediates and identified using ESI-HR MS. Furthermore, a catalyst cycle involving proton abstraction/oxidative addition/reductive elimination was proposed. This study is important and valuable with respect to C-H functionalization. View Full-Text
Keywords: reaction mechanism; Cu-catalyzed; C-H hydroxylation/C-S coupling; ESI-HR MS; DFT reaction mechanism; Cu-catalyzed; C-H hydroxylation/C-S coupling; ESI-HR MS; DFT
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Xu, R.; Cai, R.; Zhou, S.; Zhou, Z.; Li, B.; Xu, D. Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations. Molecules 2017, 22, 1912.

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