Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 791-28-6, Name is Triphenylphosphine oxide, SMILES is O=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, belongs to chiral-phosphine-ligands compound. In a document, author is Korenaga, Toshinobu, introduce the new discover, Application In Synthesis of Triphenylphosphine oxide.
Computationally-Led Ligand Modification using Interplay between Theory and Experiments: Highly Active Chiral Rhodium Catalyst Controlled by Electronic Effects and CH- Interactions
A chiral ligand for the rhodium-catalyzed asymmetric 1,4-addition of an arylboronic acid to a coumarin substrate that could markedly reduce catalyst loading was developed using interplay between theoretical and experimental approaches. Evaluation of the transition states for insertion and for hydrolysis of intermediate complexes (which were emphasized in response to the experimental results) using DFT calculations at the B97D/6-31G(d) level with the LANL2DZ basis set for rhodium revealed that: (i) the electron-poor nature of the ligands and (ii) CH- interactions between the ligand and coumarin substrates played significant roles in both acceleration of insertion and inhibition of ArB(OH)(2) decomposition (protodeboronation). The computationally-designed ligand, incorporating the above information, enabled a decrease in the catalyst loading to 0.025mol% (S/C=4,000), which is less than one one-hundredth relative to past catalyst loadings of typically 3mol%, with almost complete enantioselectivity. Furthermore, the gram-scale synthesis of the urological drug, (R)-tolterodine (l)-tartrate, was demonstrated without the need of intermediate purification.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 791-28-6 is helpful to your research. Application In Synthesis of Triphenylphosphine oxide.
Reference:
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