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• W2891123086 endingPage "322" @default.
• W2891123086 startingPage "318" @default.
• W2891123086 abstract "The fluorophosphonium cation [(C 6 F 5 ) 3 PF] + ( 1 ) is used as a catalyst in many chemical transformations including the hydrosilylation of ketones. In these reactions the fluoro–hydrido–phosphorane (C 6 F 5 ) 3 PFH, which is formed upon a hydride abstraction by 1 from a hydrosilane, was proposed as the key intermediate. One of the most important features attributed to (C 6 F 5 ) 3 PFH in the catalytic hydrosilylation of ketones is its ability to transfer the hydride to an electrophile. However, (C 6 F 5 ) 3 FPH was not observed experimentally and its properties and in particular its hydride‐donating ability was not studied in detail. In this work the mode of formation of (C 6 F 5 ) 3 FPH, its properties and its interactions with substrates in the catalytic hydrosilylation of acetophenone were investigated by density functional theory (DFT), and possible routes of this catalytic reaction were studied. Calculations show that (C 6 F 5 ) 3 PFH can act both as a fluoride and hydride donor, and that these processes can exist in thermodynamic equilibrium. However, only the donation of the hydride results in intermediates that allow the catalytic cycle to proceed." @default.
• W2891123086 created "2018-09-27" @default.
• W2891123086 creator A5029992807 @default.
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• W2891123086 date "2018-09-25" @default.
• W2891123086 modified "2023-09-30" @default.
• W2891123086 title "The Role of the Fluoro–Hydrido–Phosphorane Intermediate in Catalytic Hydrosilylation of Acetophenone: Computational Study" @default.
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• W2891123086 doi "https://doi.org/10.1002/ejoc.201800823" @default.
• W2891123086 hasPublicationYear "2018" @default.
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