FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2051212859> ?p ?o ?g. }

• W2051212859 endingPage "1812" @default.
• W2051212859 startingPage "1807" @default.
• W2051212859 abstract "The dehydrogenation reaction mechanisms of methane catalyzed by a ligated transition metal MH+ (M = Ru, Rh, and Pd) have been investigated theoretically. Activation of methane by MH+ complexes is proposed to proceed in a one-step manner via one transition state: MH+ + CH4 → MH+CH4 → [TS] → (MCH3+)H2 →MCH3+ + H2. Both high-spin and low-spin potential energy surfaces are characterized in detail. Our calculations indicate that the ground-states species have low electron spin and a dominant 4dn configuration for RuH+, RhH+, and PdH+, and the whole reaction proceeds on the ground-states potential energy surfaces with a spin-allowed manner. The MH+ (M = Ru, Rh, and Pd) complexes are expected from the general energy profiles of the reaction pathways to efficiently convert methane to metal methyl, thus RuH+, RhH+, and PdH+ are likely to be excellent mediators for the activity of methane. In the reactions of MH+ with methane, the H2 elimination from the dihydrogen complex is quite facile without barriers. The exothermicities of the reactions are close for Ru, Rh, and Pd: 11.1, 1.2, and 5.2 kcal/mol, respectively." @default.
• W2051212859 created "2016-06-24" @default.
• W2051212859 creator A5001314142 @default.
• W2051212859 creator A5022747836 @default.
• W2051212859 creator A5029225084 @default.
• W2051212859 creator A5033970651 @default.
• W2051212859 creator A5037082491 @default.
• W2051212859 creator A5052267876 @default.
• W2051212859 creator A5074124387 @default.
• W2051212859 date "2009-02-06" @default.
• W2051212859 modified "2023-10-17" @default.
• W2051212859 title "Density Functional Theory Studies of Thermal Activation of Methane by MH⁺ (M = Ru, Rh, and Pd)" @default.
• W2051212859 cites W1532152362 @default.
• W2051212859 cites W1560925301 @default.
• W2051212859 cites W169536194 @default.
• W2051212859 cites W1964706605 @default.
• W2051212859 cites W1974182573 @default.
• W2051212859 cites W1976787890 @default.
• W2051212859 cites W1979966137 @default.
• W2051212859 cites W1981233092 @default.
• W2051212859 cites W1987711877 @default.
• W2051212859 cites W1991959353 @default.
• W2051212859 cites W1993874395 @default.
• W2051212859 cites W1994044117 @default.
• W2051212859 cites W1997440340 @default.
• W2051212859 cites W2005404721 @default.
• W2051212859 cites W2009130682 @default.
• W2051212859 cites W2014767176 @default.
• W2051212859 cites W2015723183 @default.
• W2051212859 cites W2017033936 @default.
• W2051212859 cites W2017480941 @default.
• W2051212859 cites W2023240561 @default.
• W2051212859 cites W2023271753 @default.
• W2051212859 cites W2024127810 @default.
• W2051212859 cites W2024756826 @default.
• W2051212859 cites W2030562751 @default.
• W2051212859 cites W2031459391 @default.
• W2051212859 cites W2033981952 @default.
• W2051212859 cites W2035466379 @default.
• W2051212859 cites W2036153472 @default.
• W2051212859 cites W2036328497 @default.
• W2051212859 cites W2037867491 @default.
• W2051212859 cites W2038863964 @default.
• W2051212859 cites W2040299058 @default.
• W2051212859 cites W2041422637 @default.
• W2051212859 cites W2045996176 @default.
• W2051212859 cites W2049488137 @default.
• W2051212859 cites W2060371275 @default.
• W2051212859 cites W2063699850 @default.
• W2051212859 cites W2065294064 @default.
• W2051212859 cites W2067790862 @default.
• W2051212859 cites W2068860108 @default.
• W2051212859 cites W2070182646 @default.
• W2051212859 cites W2074664376 @default.
• W2051212859 cites W2074892029 @default.
• W2051212859 cites W2077602222 @default.
• W2051212859 cites W2079469706 @default.
• W2051212859 cites W2080435535 @default.
• W2051212859 cites W2081734031 @default.
• W2051212859 cites W2083106778 @default.
• W2051212859 cites W2085849632 @default.
• W2051212859 cites W2086957099 @default.
• W2051212859 cites W2094749329 @default.
• W2051212859 cites W2129003066 @default.
• W2051212859 cites W2143981217 @default.
• W2051212859 cites W2146929798 @default.
• W2051212859 cites W2161610278 @default.
• W2051212859 cites W2167812127 @default.
• W2051212859 cites W2949694966 @default.
• W2051212859 cites W2949770802 @default.
• W2051212859 cites W2950960086 @default.
• W2051212859 cites W2953089120 @default.
• W2051212859 cites W3004718006 @default.
• W2051212859 cites W340894558 @default.
• W2051212859 cites W40565702 @default.
• W2051212859 doi "https://doi.org/10.1021/jp808830c" @default.
• W2051212859 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19199493" @default.
• W2051212859 hasPublicationYear "2009" @default.
• W2051212859 type Work @default.
• W2051212859 sameAs 2051212859 @default.
• W2051212859 citedByCount "11" @default.
• W2051212859 countsByYear W20512128592012 @default.
• W2051212859 countsByYear W20512128592013 @default.
• W2051212859 countsByYear W20512128592018 @default.
• W2051212859 countsByYear W20512128592020 @default.
• W2051212859 countsByYear W20512128592022 @default.
• W2051212859 crossrefType "journal-article" @default.
• W2051212859 hasAuthorship W2051212859A5001314142 @default.
• W2051212859 hasAuthorship W2051212859A5022747836 @default.
• W2051212859 hasAuthorship W2051212859A5029225084 @default.
• W2051212859 hasAuthorship W2051212859A5033970651 @default.
• W2051212859 hasAuthorship W2051212859A5037082491 @default.
• W2051212859 hasAuthorship W2051212859A5052267876 @default.
• W2051212859 hasAuthorship W2051212859A5074124387 @default.
• W2051212859 hasConcept C106773901 @default.
• W2051212859 hasConcept C119889771 @default.
• W2051212859 hasConcept C121332964 @default.
• W2051212859 hasConcept C147597530 @default.

• next