1. Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study
- Author
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Xin Yue, Min Pu, Ming Lei, Pengjie Li, Longfei Li, Qianyue Wang, and Zuoyin Yang
- Subjects
chemistry.chemical_classification ,Carboxylic acid ,chemistry.chemical_element ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Medicinal chemistry ,Catalysis ,Reductive elimination ,0104 chemical sciences ,Ruthenium ,Hydroboration ,chemistry ,Mechanism (philosophy) ,Intramolecular force ,Materials Chemistry ,Density functional theory ,0210 nano-technology - 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.
- Published
- 2019
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