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Record W2625735993 · doi:10.1021/jacs.7b05574

Nickel-Catalyzed C–H Silylation of Arenes with Vinylsilanes: Rapid and Reversible β-Si Elimination

2017· article· en· W2625735993 on OpenAlexafffund
Matthew R. Elsby, Samuel A. Johnson

Bibliographic record

VenueJournal of the American Chemical Society · 2017
Typearticle
Languageen
FieldChemistry
TopicCatalytic C–H Functionalization Methods
Canadian institutionsUniversity of Windsor
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsChemistrySilylationReductive eliminationCatalysisAlkeneEthyleneMedicinal chemistryIsopropylImidazoleOrganic chemistryPhotochemistry

Abstract

fetched live from OpenAlex

The reaction of C 6 F 5 H and H 2 C═CHSiMe 3 with catalytic [ i Pr 2 Im]Ni(η 2 -H 2 C═CHSiMe 3 ) 2 ( 1b ) exclusively forms the C–H silylation product C 6 F 5 SiMe 3 with ethylene as a byproduct ([ i Pr 2 Im] = 1,3-di(isopropyl)imidazole-2-ylidene). Catalytic C–H bond silylation is facile with partially fluorinated aromatic substrates containing two ortho fluorine substituents adjacent to the C–H bond and 1,2,3,4-tetrafluorobenzene. Less fluorinated substrates react slower. Under the same reaction conditions, catalytic [IPr]Ni(η 2 -H 2 C═CHSiMe 3 ) 2 ( 1a ) ([IPr] = 1,3-bis[2,6-diisopropylphenyl]-1,3-dihydro-2H-imidazol-2-ylidene) provided only the alkene hydroarylation product C 6 F 5 CH 2 CH 2 SiMe 3 . Mechanistic studies reveal that the C–H activation and β-Si elimination steps are reversible under catalytic conditions with both catalysts 1a and 1b . With catalytic 1a, reversible ethylene loss after β-Si elimination was also observed despite its inability to catalyze C–H silylation; the reductive elimination step to form the silylation product is much slower than reductive elimination to form the alkene hydroarylation product. Reversible ethylene loss was not observed with 1b, which suggests that the rate-limiting step in the reaction is neither C–H activation nor β-Si elimination but either ethylene loss or reductive elimination of cis-disposed aryl and SiMe 3 moieties.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.001
Threshold uncertainty score0.003

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0010.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0010.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.018
GPT teacher head0.279
Teacher spread0.261 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

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Citations51
Published2017
Admission routes2
Has abstractyes

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