FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4283640557> ?p ?o ?g. }

• W4283640557 endingPage "8909" @default.
• W4283640557 startingPage "8902" @default.
• W4283640557 abstract "The Ni-catalyzed Kumada–Tamao–Corriu (KTC) cross-coupling between aryl fluorides and alkyl Grignard reagents has been used to achieve a highly selective Csp2–Csp3 bond construction via the carbon–fluorine (C–F) bond activation. However, the detailed mechanism of this groundbreaking KTC reaction remains unclear. Herein, we perform a series of analyses by density functional theory (DFT) calculations in order to understand the reaction mechanisms for the selective activation of a highly inert C–F bond by Ni catalysts with bidentate phosphorus ligands. An alternative mechanism for Ni/Mg bimetallic cooperation C–F bond cleavage instead of a traditional oxidative addition was proposed. The push–pull interaction in the transition state provided by the Ni center and the Lewis acid of the Mg cation smoothly breaks the C–F bond, supported by the significantly decreased activation energy from 30.9 to 4.6 kcal mol–1 and principal interacting orbital analysis. Owing to the elevated lowest unoccupied molecular orbital energy level and the electron-deficient metal center caused by the bidentate phosphorus ligand, the β-H elimination could be impeded, increasing the selectivity of KTC cross-coupling. Our DFT results rationally explain the experimental observations, which will be helpful for further development of KTC cross-coupling." @default.
• W4283640557 created "2022-06-29" @default.
• W4283640557 creator A5012980782 @default.
• W4283640557 creator A5042079141 @default.
• W4283640557 date "2022-06-28" @default.
• W4283640557 modified "2023-10-16" @default.
• W4283640557 title "Mechanistic Insight into the Ni-Catalyzed Kumada Cross-Coupling: Alkylmagnesium Halide Promotes C–F Bond Activation and Electron-Deficient Metal Center Slows Down β-H Elimination" @default.
• W4283640557 cites W1964297120 @default.
• W4283640557 cites W1968795072 @default.
• W4283640557 cites W1972604879 @default.
• W4283640557 cites W1975929988 @default.
• W4283640557 cites W1977659456 @default.
• W4283640557 cites W1978949061 @default.
• W4283640557 cites W1981997364 @default.
• W4283640557 cites W1988091937 @default.
• W4283640557 cites W1992173555 @default.
• W4283640557 cites W2012404887 @default.
• W4283640557 cites W2020149598 @default.
• W4283640557 cites W2021155443 @default.
• W4283640557 cites W2022875816 @default.
• W4283640557 cites W2029667189 @default.
• W4283640557 cites W2029961407 @default.
• W4283640557 cites W2076328278 @default.
• W4283640557 cites W2086362668 @default.
• W4283640557 cites W2089759714 @default.
• W4283640557 cites W2090827281 @default.
• W4283640557 cites W2092157292 @default.
• W4283640557 cites W2096747776 @default.
• W4283640557 cites W2119547517 @default.
• W4283640557 cites W2135346135 @default.
• W4283640557 cites W2145278485 @default.
• W4283640557 cites W2148284063 @default.
• W4283640557 cites W2181104646 @default.
• W4283640557 cites W2325231891 @default.
• W4283640557 cites W2409538070 @default.
• W4283640557 cites W2508207697 @default.
• W4283640557 cites W2591006714 @default.
• W4283640557 cites W2725857119 @default.
• W4283640557 cites W2801361649 @default.
• W4283640557 cites W2803385629 @default.
• W4283640557 cites W2889268822 @default.
• W4283640557 cites W2896275756 @default.
• W4283640557 cites W2897699124 @default.
• W4283640557 cites W2901949184 @default.
• W4283640557 cites W2932006940 @default.
• W4283640557 cites W2944341890 @default.
• W4283640557 cites W2973404888 @default.
• W4283640557 cites W2990806193 @default.
• W4283640557 cites W3010819417 @default.
• W4283640557 cites W3030838714 @default.
• W4283640557 cites W3034899619 @default.
• W4283640557 cites W3035986500 @default.
• W4283640557 cites W3056280606 @default.
• W4283640557 cites W3088074305 @default.
• W4283640557 cites W3092049000 @default.
• W4283640557 cites W3102363503 @default.
• W4283640557 cites W3133521803 @default.
• W4283640557 cites W3149271072 @default.
• W4283640557 cites W3153758274 @default.
• W4283640557 cites W3159104808 @default.
• W4283640557 cites W3173599650 @default.
• W4283640557 cites W3202955141 @default.
• W4283640557 doi "https://doi.org/10.1021/acs.joc.2c00586" @default.
• W4283640557 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35762620" @default.
• W4283640557 hasPublicationYear "2022" @default.
• W4283640557 type Work @default.
• W4283640557 citedByCount "6" @default.
• W4283640557 countsByYear W42836405572022 @default.
• W4283640557 countsByYear W42836405572023 @default.
• W4283640557 crossrefType "journal-article" @default.
• W4283640557 hasAuthorship W4283640557A5012980782 @default.
• W4283640557 hasAuthorship W4283640557A5042079141 @default.
• W4283640557 hasConcept C116569031 @default.
• W4283640557 hasConcept C124600460 @default.
• W4283640557 hasConcept C147597530 @default.
• W4283640557 hasConcept C147789679 @default.
• W4283640557 hasConcept C152365726 @default.
• W4283640557 hasConcept C155647269 @default.
• W4283640557 hasConcept C155860418 @default.
• W4283640557 hasConcept C161790260 @default.
• W4283640557 hasConcept C163638829 @default.
• W4283640557 hasConcept C170493617 @default.
• W4283640557 hasConcept C178516000 @default.
• W4283640557 hasConcept C178790620 @default.
• W4283640557 hasConcept C185592680 @default.
• W4283640557 hasConcept C2780263894 @default.
• W4283640557 hasConcept C2781076698 @default.
• W4283640557 hasConcept C3044715 @default.
• W4283640557 hasConcept C32909587 @default.
• W4283640557 hasConcept C40875361 @default.
• W4283640557 hasConcept C43411465 @default.
• W4283640557 hasConcept C544153396 @default.
• W4283640557 hasConcept C55493867 @default.
• W4283640557 hasConcept C75473681 @default.
• W4283640557 hasConcept C94882840 @default.
• W4283640557 hasConceptScore W4283640557C116569031 @default.
• W4283640557 hasConceptScore W4283640557C124600460 @default.
• W4283640557 hasConceptScore W4283640557C147597530 @default.

• next