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- W2271621857 abstract "The detailed reaction mechanism for the isomerization of 1,3-conjugated dienes catalyzed by the ruthenium hydride complex RuHCl(CO)(H2IMes)(PCy3) has been studied with the aid of density functional theory (DFT) calculations. Both cis and trans isomers of a 1,3-conjugated diene were considered as the reactants. For each isomer, two catalytic cycles were calculated, which (respectively) generate a 1,3-hydride shift product or a 1,5-hydride shift product. Both catalytic cycles proceed via alkene migratory insertion into the Ru–H bond, σ-allyl ruthenium isomerization, and β-H elimination steps. Our computational study shows that the cis isomer of the model reactant reacts preferentially via the pathway leading to the 1,5-hydride shift product, consistent with the experimental results. The σ-allyl ruthenium isomerization step is found to be crucial for reaction regioselectivity. Strong binding of the C═C bond to Ru is involved in the generation of the 1,5-hydride shift product. In addition, the steric effect of the bulky N-heterocyclic carbene ligand in ruthenium hydride RuHCl(CO)(H2IMes)(PCy3) was considered theoretically." @default.
- W2271621857 created "2016-06-24" @default.
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- W2271621857 date "2015-10-01" @default.
- W2271621857 modified "2023-10-09" @default.
- W2271621857 title "DFT Studies on the Reaction Mechanism of 1,3-Conjugated Dienes Isomerization Catalyzed by Ruthenium Hydride" @default.
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- W2271621857 doi "https://doi.org/10.1021/acs.organomet.5b00127" @default.
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