The ML
            <sub>2</sub>
            and ML
            <sub>4</sub>
            Fragments

Density functional theory calculations have been performed to investigate how different nucleophiles and directing groups affect the preference of C−H versus C−O bond functionalization in the ruthenium-catalyzed coupling reactions of aryl ethers with organoboronates. Our results indicate that the preference depends on the relative stability of the transition state structures for the C−O bond activation in the C−O bond functionalization pathway and the transmetalation with boronate to form a Ru−C bond in the C−H bond functionalization pathway. When the transition state structure for the transmetalation with boronate lies lower in energy than that for the C−O bond activation, C−H bond functionalization is preferred, and vice versa. How different nucleophiles and directing groups affect the relative stability of the transition structures has been discussed in detail.

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DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates

Wang

Zhou

Lam

et al. 2017

Organometallics

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The ML ₂ and ML ₄ Fragments

Cited by 1 publication

References 125 publications

DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates

DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates

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The ML 2 and ML 4 Fragments

Cited by 1 publication

References 125 publications

DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates

DFT Studies of Ru-Catalyzed C–O versus C–H Bond Functionalization of Aryl Ethers with Organoboronates

Contact Info

Product

Resources

About

The ML ₂ and ML ₄ Fragments