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Issue 29, 2019
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Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

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Abstract

A density functional theory (DFT) study has been performed to investigate the mechanism of ruthenium-catalyzed deoxygenative hydroboration of carboxylic acid. The reduction of the carbonyl motif is suggested to proceed via an intramolecular 1,3-hydride shift mechanism. The second HBpin coordination intermediate with the Ru center could facilitate the pinBOBpin reductive elimination and the PhCH2OBpin reductive elimination step. The energy span for the reaction is 25.2 kcal mol−1.

Graphical abstract: Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

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Supplementary files

Article information


Submitted
08 May 2019
Accepted
01 Jul 2019
First published
02 Jul 2019

New J. Chem., 2019,43, 11493-11496
Article type
Paper

Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

Q. Wang, L. Li, P. Li, X. Yue, Z. Yang, M. Pu and M. Lei, New J. Chem., 2019, 43, 11493
DOI: 10.1039/C9NJ02364J

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