Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078388044> ?p ?o ?g. }
- W2078388044 endingPage "5196" @default.
- W2078388044 startingPage "5189" @default.
- W2078388044 abstract "The cross-metathesis of methyl maleate (2) and ethylene (10) using second generation Grubbs catalyst; (1,3-dimesityl-4,5-dihydroimidazol-2-ylidene) (PCy3)CI2RuCHPh has been modeled at B3LYP/LACVP∗ and MPW1K/LACVP∗ levels of theory. Both models predict the metathesis of 2 to be viable kinetically and thermodynamically. The low reactivity of 2 in the metathesis reaction can be explained by the non-productive complex formation between carbonyl oxygen and Ru center that impedes the metathesis. Calculations show that the metathesis of ethylene is slightly endothermic process reflecting the relative stability of (1,3-dimesityl-4,5-dihydroimidazol-2-ylidene)CI2RuCHCOOMe catalyst due to additional stabilization of Ru center by sp2 or sp3 oxygen atoms. Although both models; B3LYP and MPW1K predict qualitatively similar picture of the metathesis; MPW1K functional seems to be superior to B3LYP in predicting the reaction energetics." @default.
- W2078388044 created "2016-06-24" @default.
- W2078388044 creator A5050362009 @default.
- W2078388044 creator A5085613468 @default.
- W2078388044 date "2006-12-01" @default.
- W2078388044 modified "2023-10-01" @default.
- W2078388044 title "Cross-metathesis of dimethyl maleate and ethylene catalyzed by second generation ruthenium carbene complexes: B3LYP and MPW1K comparison study" @default.
- W2078388044 cites W1964725136 @default.
- W2078388044 cites W1966182479 @default.
- W2078388044 cites W1973239547 @default.
- W2078388044 cites W1979850841 @default.
- W2078388044 cites W1980501669 @default.
- W2078388044 cites W1981451973 @default.
- W2078388044 cites W1996395681 @default.
- W2078388044 cites W2006804670 @default.
- W2078388044 cites W2009441924 @default.
- W2078388044 cites W2010157405 @default.
- W2078388044 cites W2016383065 @default.
- W2078388044 cites W2030795020 @default.
- W2078388044 cites W2033950298 @default.
- W2078388044 cites W2037871249 @default.
- W2078388044 cites W2041769371 @default.
- W2078388044 cites W2046985407 @default.
- W2078388044 cites W2047493421 @default.
- W2078388044 cites W2056744398 @default.
- W2078388044 cites W2057500969 @default.
- W2078388044 cites W2060571053 @default.
- W2078388044 cites W2062100561 @default.
- W2078388044 cites W2062595634 @default.
- W2078388044 cites W2071609537 @default.
- W2078388044 cites W2073637781 @default.
- W2078388044 cites W2087185599 @default.
- W2078388044 cites W2095297861 @default.
- W2078388044 cites W2099629334 @default.
- W2078388044 cites W2103529240 @default.
- W2078388044 cites W2107416467 @default.
- W2078388044 cites W2134956231 @default.
- W2078388044 cites W2143981217 @default.
- W2078388044 cites W2153941652 @default.
- W2078388044 cites W2952394641 @default.
- W2078388044 cites W2952962669 @default.
- W2078388044 doi "https://doi.org/10.1016/j.jorganchem.2006.07.039" @default.
- W2078388044 hasPublicationYear "2006" @default.
- W2078388044 type Work @default.
- W2078388044 sameAs 2078388044 @default.
- W2078388044 citedByCount "24" @default.
- W2078388044 countsByYear W20783880442012 @default.
- W2078388044 countsByYear W20783880442013 @default.
- W2078388044 countsByYear W20783880442014 @default.
- W2078388044 countsByYear W20783880442015 @default.
- W2078388044 countsByYear W20783880442016 @default.
- W2078388044 countsByYear W20783880442019 @default.
- W2078388044 countsByYear W20783880442020 @default.
- W2078388044 countsByYear W20783880442023 @default.
- W2078388044 crossrefType "journal-article" @default.
- W2078388044 hasAuthorship W2078388044A5050362009 @default.
- W2078388044 hasAuthorship W2078388044A5085613468 @default.
- W2078388044 hasConcept C142724271 @default.
- W2078388044 hasConcept C150394285 @default.
- W2078388044 hasConcept C153914509 @default.
- W2078388044 hasConcept C155647269 @default.
- W2078388044 hasConcept C161790260 @default.
- W2078388044 hasConcept C178790620 @default.
- W2078388044 hasConcept C185592680 @default.
- W2078388044 hasConcept C204787440 @default.
- W2078388044 hasConcept C20976626 @default.
- W2078388044 hasConcept C2776910235 @default.
- W2078388044 hasConcept C2777164566 @default.
- W2078388044 hasConcept C2778597550 @default.
- W2078388044 hasConcept C44138296 @default.
- W2078388044 hasConcept C44228677 @default.
- W2078388044 hasConcept C521977710 @default.
- W2078388044 hasConcept C555196967 @default.
- W2078388044 hasConcept C71924100 @default.
- W2078388044 hasConcept C75473681 @default.
- W2078388044 hasConceptScore W2078388044C142724271 @default.
- W2078388044 hasConceptScore W2078388044C150394285 @default.
- W2078388044 hasConceptScore W2078388044C153914509 @default.
- W2078388044 hasConceptScore W2078388044C155647269 @default.
- W2078388044 hasConceptScore W2078388044C161790260 @default.
- W2078388044 hasConceptScore W2078388044C178790620 @default.
- W2078388044 hasConceptScore W2078388044C185592680 @default.
- W2078388044 hasConceptScore W2078388044C204787440 @default.
- W2078388044 hasConceptScore W2078388044C20976626 @default.
- W2078388044 hasConceptScore W2078388044C2776910235 @default.
- W2078388044 hasConceptScore W2078388044C2777164566 @default.
- W2078388044 hasConceptScore W2078388044C2778597550 @default.
- W2078388044 hasConceptScore W2078388044C44138296 @default.
- W2078388044 hasConceptScore W2078388044C44228677 @default.
- W2078388044 hasConceptScore W2078388044C521977710 @default.
- W2078388044 hasConceptScore W2078388044C555196967 @default.
- W2078388044 hasConceptScore W2078388044C71924100 @default.
- W2078388044 hasConceptScore W2078388044C75473681 @default.
- W2078388044 hasIssue "24-25" @default.
- W2078388044 hasLocation W20783880441 @default.
- W2078388044 hasOpenAccess W2078388044 @default.
- W2078388044 hasPrimaryLocation W20783880441 @default.
- W2078388044 hasRelatedWork W1489662818 @default.