![]() The second H2 coordination in the σ bond metathesis mechanism needs to break the agostic H2-βC bond of metal-alkyl intermediates (21P and 21T), which owns the larger energetic span compared to the reductive elimination. 0P and 0 prefer the β hydrogen elimination mechanism with an energy barrier of 9.5 kcal/mol, and 0T prefers the reductive elimination mechanism with an energy barrier of 11.0 kcal/mol instead. The calculated results indicate that the preferred catalytic activation processes undergo an 1,2 alkene insertion. The possible reaction channels of alkene hydrogenation catalyzed by catalytic species (0T, 0P and 0) were investigated. ![]() The mechanism of directed hydrogenation of hydroxylated alkene catalyzed by bis(phosphine)cobalt dialkyl complexes has been studied by DFT calculations.
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