Titlebook: Computational Advances of Rh-Catalyzed C–H Functionalization; From Elementary Reac Yu Lan,Cheng-Xing Cui,Ruopeng Bai Book 2021 The Author(s

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,Theoretical Study of Rh-Catalyzed C–C Bond Formation Through C–H Activation, contributions. Finally, the mechanisms of the outer-sphere C–H activation, sequential C–H activation, and inner-sphere carbene insertion were theoretically considered to provide a whole picture of the C–C bond formation via C–H activation.

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2191-5407 tical tools to solve problems related to mechanisms of organometallic reactions. As such, the book is an interesting and useful resource for a wide readership in various fields involving synthetic organic, organometallic, and catalysis reactions..978-981-16-0431-7978-981-16-0432-4Series ISSN 2191-5407 Series E-ISSN 2191-5415

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https://doi.org/10.1007/978-1-349-09117-1 contributions. Finally, the mechanisms of the outer-sphere C–H activation, sequential C–H activation, and inner-sphere carbene insertion were theoretically considered to provide a whole picture of the C–C bond formation via C–H activation.

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,Theoretical View of Rh-Catalyzed C–H Functionalization, Rh-catalyzed C–H bond functionalization. Recently, the computational study of Rh-catalyzed C–H functionalization has also achieved significant accomplishments in recent years. The advances in computational methods and computing power make the theoretical calculation a practical and powerful tool fo

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,Computational Methods in Rh-Catalyzed C–H Functionalization,lization. In this chapter, the definition of the DFT method and the classification of functionals based on the “Jacob’s ladder” were introduced. The B3LYP functional was discussed in detail because of its comprehensive performance in Rh-catalyzed C–H functionalization. We further introduced the Minn

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,Theoretical Study of Rh-Catalyzed C–C Bond Formation Through C–H Activation,re efforts were put into the theoretical study of Rh-catalyzed C–C bond formation through C–H activation because of the complexity of the C–H bond activation reaction itself and its mechanism. In this chapter, the theoretical studies of Rh-catalyzed C–H bond arylation through electrophiles and nucle

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https://doi.org/10.1007/978-1-349-09117-1esota series functional, which is one of the best alternative functionals of B3-LYP. Especially, M06-L and M11-L have good performance for energy calculations in Rh-catalyzed C–H functionalization reaction. The popular basis sets and solvent models were then discussed.

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International Economic Association Seriesnd activation and C–O bond, C–N bond, C–halide bond, C–B bond, and C–Si bond formation were discussed. This volume provides valuable insight into the mechanism and the origin of the regio- and stereoselectivity for these Rh-catalyzed C–H bond activation reactions.

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