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• W3124480081 abstract "The mechanistic insights into hydrogenations of hex-5-en-2-one, isoprene, and 4-vinylcyclohex-1-ene catalyzed by pincer (MesCCC)Co (Mes = bis(mesityl-benzimidazol-2-ylidene)phenyl) complexes are computationally investigated by using the density functional theory. Different from a previously proposed mechanism with a cobalt dihydrogen complex (MesCCC)Co-H2 as the catalyst, we found that its less stable dihydride isomer, (MesCCC)Co(H)2, is the real catalyst in those catalytic cycles. The generations of final products with H2 cleavages for the formations of C−H bonds are the turnover-limiting steps in all three hydrogenation reactions. We found that the hydrogenation selectivity of different C=C bonds in the same compound is dominated by the steric effects, while the hydrogenation selectivity of C=C and C=O bonds in the same compound could be primarily influenced by the electronic effects. In addition, the observed inhabition of the hydrogenation reactions by excessive addition of PPh3 could be explained by a 15.8 kcal/mol free energy barrier for the dissociation of PPh3 from the precatalyst." @default.
• W3124480081 created "2021-02-01" @default.
• W3124480081 creator A5043954606 @default.
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• W3124480081 date "2021-01-26" @default.
• W3124480081 modified "2023-10-18" @default.
• W3124480081 title "Mechanistic Insights into Selective Hydrogenation of C=C Bonds Catalyzed by CCC Cobalt Pincer Complexes: A DFT Study" @default.
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• W3124480081 doi "https://doi.org/10.3390/catal11020168" @default.
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