A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 224311-51-7, Name is 2-(Di-tert-Butylphosphino)biphenyl, molecular formula is C20H27P. In a Article£¬once mentioned of 224311-51-7, Formula: C20H27P
Theoretical insights on the C-C bond reductive elimination from Co(III) center
The density-functional theory (DFT) calculations using B3LYP functional were performed to inspect the mechanism of the reductive elimination of ethane from a cobalt (III) dimethyl complex, (PMe3)3Co(CH3)2I. Three different pathways, i.e., radical mechanism (path A), concerted C-C bond formation (path B) and alpha-hydride elimination (path C) were studied for the reductive elimination reaction. A PMe3 ligand of the hexa-coordinated cobalt complex dissociates to form penta-coordinated complex. The penta-coordinated complex undergoes reductive elimination reaction. The calculated Gibbs free energy for the formation of methyl radical is 27.6 kcal/mol. Path B involving concerted C-C bond formation shows the activation energy barrier of 12.8 kcal/mol for the reductive elimination reaction. The calculated activation energy barrier for alpha-hydride elimination mechanism is 53.1 kcal/mol. Path B shows the lowest activation energy barrier of 12.8 kcal/mol, however, this value is much lower than the experimentally determined activation energy (25.0 kcal/mol). With MN12SX functional, the activation energy value improves to 20.8 kcal/mol which is close to the experimental value.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data.Formula: C20H27P, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 224311-51-7, in my other articles.
Reference£º
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate