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• W2609439094 endingPage "1757" @default.
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• W2609439094 abstract "The catalytic cycles of palladium-catalyzed silylation of aryl iodides, which are initiated by oxidative addition of hydrosilane or aryl iodide through three different mechanisms characterized by intermediates R3Si−PdII−H (Cycle A), Ar−PdII−I (Cycle B), and PdIV (Cycle C), have been explored in detail by hybrid DFT. Calculations suggest that the chemical selectivity and reactivity of the reaction depend on the ligation state of the catalyst and specific reaction conditions, including feeding order of substrates and the presence of base. For less bulky biligated catalyst, Cycle C is energetically favored over Cycle A, through which the silylation process is slightly favored over the reduction process. Interestingly, for bulky monoligated catalyst, Cycle B is energetically more favored over generally accepted Cycle A, in which the silylation channel is slightly disfavored in comparison to that of the reduction channel. Moreover, the inclusion of base in this channel allows the silylated product become dominant. These findings offer a good explanation for the complex experimental observations. Designing a reaction process that allows the oxidative addition of palladium(0) complex to aryl iodide to occur prior to that with hydrosilane is thus suggested to improve the reactivity and chemoselectivity for the silylated product by encouraging the catalytic cycle to proceed through Cycles B (monoligated Pd0 catalyst) or C (biligated Pd0 catalyst), instead of Cycle A." @default.
• W2609439094 created "2017-05-05" @default.
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• W2609439094 date "2017-06-12" @default.
• W2609439094 modified "2023-10-16" @default.
• W2609439094 title "Mechanistic Insights into Palladium-Catalyzed Silylation of Aryl Iodides with Hydrosilanes through a DFT Study" @default.
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• W2609439094 cites W1987406066 @default.
• W2609439094 cites W1996844289 @default.
• W2609439094 cites W1997151511 @default.
• W2609439094 cites W1999754935 @default.
• W2609439094 cites W2003141956 @default.
• W2609439094 cites W2003418412 @default.
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• W2609439094 cites W2005926704 @default.
• W2609439094 cites W2006787866 @default.
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• W2609439094 cites W2011244634 @default.
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• W2609439094 doi "https://doi.org/10.1002/asia.201700174" @default.
• W2609439094 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28452198" @default.
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