Carbene-enabled ether activation through the formation of oxonium: a theoretical view
文献情報
Ya-Nan Wang, Xinghua Wang, Shi-Jun Li
Here, we report a theoretical investigation of the reactivity and chemoselectivity of carbene-enabled ether activation. The mechanism obtained from DFT calculations revealed that the final products were dependent on the stability of the oxonium intermediate, which was afforded by nucleophilic attack of the corresponding ether onto a carbene species. Interestingly, we found that the nucleophilicity of ethers was crucial but not their solvation. Energy decomposition analysis based on absolutely localized molecular orbitals showed that the nucleophilicity of ethers was critical for polarization and charge transfer, leading to the chemoselectivity.
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Organic Chemistry Frontiers
Organic Chemistry Frontiers publishes high-quality research from across organic chemistry. Emphases are placed on studies that make significant contributions to the field of organic chemistry by reporting either new or significantly improved protocols or methodologies. Topics include, but are not limited to the following: Organic synthesis Development of synthetic methodologies Catalysis Natural products Functional organic materials Supramolecular and macromolecular chemistry Physical and computational organic chemistry
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