Matches in SemOpenAlex for { <https://semopenalex.org/work/W2557192009> ?p ?o ?g. }
Showing items 1 to 74 of
74
with 100 items per page.
- W2557192009 abstract "The goal of this project is to fully characterize the mechanism of the (NHC)-Cu(I) catalyzed hydrosilylation reaction of carbonyls by experimental methods, kinetic studies and DFT calculations. We first developed two synthetic pathways to unprecedented (NHC)Cu(I) bifluoride complexes and tested their catalytic activity in several known Cu(I) catalyzed reactions, demonstrating high catalytic activities. The self-activating mechanism of these (NHC) copper(I) (bi)fluoro pre-catalysts was then elucidated by a combined theoretical and experimental NMR study, showing bifluoride copper(I) complexes to be auto-activating catalysts. The plausibility of the catalytic cycle is subsequently investigated by a theoretical DFT study, on small model systems. Computations show both steps of the catalytic cycle to involve a 4 centre metathesis transition state. Finally, we present a detailed computational study of this reaction on realistic model systems. This study is supported by kinetic investigations, using in situ FTIR measurements. The calculations validate the previously proposed reaction mechanism and explain the high activity of (OR 1 ) x R 2 (3-x) Si-H type of silanes. Experimental evidence in favour of the monomeric (NHC)-Cu-H form of the catalyst is also given. Combining experimental and theoretical results furthermore highlights a Lewis base activation of the hydrosilane, leading to a modified suggestion for the mechanistic scheme of the catalytic cycle." @default.
- W2557192009 created "2016-11-30" @default.
- W2557192009 creator A5070100640 @default.
- W2557192009 date "2014-01-01" @default.
- W2557192009 modified "2023-09-24" @default.
- W2557192009 title "Mechanistic study of catalytic copper-diaminocarbene (NHC) systems through computational ab initio, as well as experimental chemical studies Mechanistic study of catalytic copper-diaminocarbene (NHC) systems through computational ab initio, as well as experimental chemical studies" @default.
- W2557192009 cites W1539696428 @default.
- W2557192009 cites W1783693565 @default.
- W2557192009 cites W2079427868 @default.
- W2557192009 hasPublicationYear "2014" @default.
- W2557192009 type Work @default.
- W2557192009 sameAs 2557192009 @default.
- W2557192009 citedByCount "0" @default.
- W2557192009 crossrefType "journal-article" @default.
- W2557192009 hasAuthorship W2557192009A5070100640 @default.
- W2557192009 hasConcept C147597530 @default.
- W2557192009 hasConcept C147789679 @default.
- W2557192009 hasConcept C153914509 @default.
- W2557192009 hasConcept C161790260 @default.
- W2557192009 hasConcept C178790620 @default.
- W2557192009 hasConcept C185592680 @default.
- W2557192009 hasConcept C2778024649 @default.
- W2557192009 hasConcept C2778183973 @default.
- W2557192009 hasConcept C2778421718 @default.
- W2557192009 hasConcept C2781442258 @default.
- W2557192009 hasConcept C44228677 @default.
- W2557192009 hasConcept C521977710 @default.
- W2557192009 hasConcept C544778455 @default.
- W2557192009 hasConcept C63338738 @default.
- W2557192009 hasConcept C65024703 @default.
- W2557192009 hasConcept C89031862 @default.
- W2557192009 hasConceptScore W2557192009C147597530 @default.
- W2557192009 hasConceptScore W2557192009C147789679 @default.
- W2557192009 hasConceptScore W2557192009C153914509 @default.
- W2557192009 hasConceptScore W2557192009C161790260 @default.
- W2557192009 hasConceptScore W2557192009C178790620 @default.
- W2557192009 hasConceptScore W2557192009C185592680 @default.
- W2557192009 hasConceptScore W2557192009C2778024649 @default.
- W2557192009 hasConceptScore W2557192009C2778183973 @default.
- W2557192009 hasConceptScore W2557192009C2778421718 @default.
- W2557192009 hasConceptScore W2557192009C2781442258 @default.
- W2557192009 hasConceptScore W2557192009C44228677 @default.
- W2557192009 hasConceptScore W2557192009C521977710 @default.
- W2557192009 hasConceptScore W2557192009C544778455 @default.
- W2557192009 hasConceptScore W2557192009C63338738 @default.
- W2557192009 hasConceptScore W2557192009C65024703 @default.
- W2557192009 hasConceptScore W2557192009C89031862 @default.
- W2557192009 hasLocation W25571920091 @default.
- W2557192009 hasOpenAccess W2557192009 @default.
- W2557192009 hasPrimaryLocation W25571920091 @default.
- W2557192009 hasRelatedWork W1674974290 @default.
- W2557192009 hasRelatedWork W1753822089 @default.
- W2557192009 hasRelatedWork W1840912827 @default.
- W2557192009 hasRelatedWork W1964825251 @default.
- W2557192009 hasRelatedWork W2032075853 @default.
- W2557192009 hasRelatedWork W2048505293 @default.
- W2557192009 hasRelatedWork W2050982958 @default.
- W2557192009 hasRelatedWork W2073795257 @default.
- W2557192009 hasRelatedWork W2079423275 @default.
- W2557192009 hasRelatedWork W2084274248 @default.
- W2557192009 hasRelatedWork W2104433834 @default.
- W2557192009 hasRelatedWork W2281945888 @default.
- W2557192009 hasRelatedWork W2288685572 @default.
- W2557192009 hasRelatedWork W2319012331 @default.
- W2557192009 hasRelatedWork W2760721565 @default.
- W2557192009 hasRelatedWork W2773096513 @default.
- W2557192009 hasRelatedWork W2807106305 @default.
- W2557192009 hasRelatedWork W2908105707 @default.
- W2557192009 hasRelatedWork W2941204418 @default.
- W2557192009 hasRelatedWork W988635726 @default.
- W2557192009 isParatext "false" @default.
- W2557192009 isRetracted "false" @default.
- W2557192009 magId "2557192009" @default.
- W2557192009 workType "article" @default.