The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.161265-03-8, Name is (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine), molecular formula is C39H32OP2. In a Article，once mentioned of 161265-03-8, name: (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine)
The catalytic hydrogenation of cyclohexene and 1-methylcyclohexene is investigated experimentally and by means of density functional theory (DFT) computations using novel ruthenium XantphosPh (4,5-bis(diphenylphosphino)-9,9-dimethylxanthene) and XantphosCy (4,5-bis(dicyclohexylphosphino)-9,9-dimethylxanthene) precatalysts [Ru(XantphosPh)(PhCO2)(Cl)] (1) and [Ru(XantphosCy)(PhCO2)(Cl)] (2), the synthesis, characterization, and crystal structures of which are reported. The intention of this work is to (i) understand the reaction mechanisms on the microscopic level and (ii) compare experimentally observed activation barriers with computed barriers. The Gibbs free activation energy DeltaG? was obtained experimentally with precatalyst 1 from Eyring plots for the hydrogenation of cyclohexene (DeltaG? = 17.2 ± 1.0 kcal/mol) and 1-methylcyclohexene (DeltaG? = 18.8 ± 2.4 kcal/mol), while the Gibbs free activation energy DeltaG? for the hydrogenation of cyclohexene with precatalyst 2 was determined to be 21.1 ± 2.3 kcal/mol. Plausible activation pathways and catalytic cycles were computed in the gas phase (M06-L/def2-SVP). A variety of popular density functionals (omegaB97X-D, LC-omegaPBE, CAM-B3LYP, B3LYP, B97-D3BJ, B3LYP-D3, BP86-D3, PBE0-D3, M06-L, MN12-L) were used to reoptimize the turnover determining states in the solvent phase (DF/def2-TZVP; IEF-PCM and/or SMD) to investigate how well the experimentally obtained activation barriers can be reproduced by the calculations. The density functionals B97-D3BJ, MN12-L, M06-L, B3LYP-D3, and CAM-B3LYP reproduce the experimentally observed activation barriers for both olefins very well with very small (0.1 kcal/mol) to moderate (3.0 kcal/mol) mean deviations from the experimental values indicating for the field of hydrogenation catalysis most of these functionals to be useful for in silico catalyst design prior to experimental work.
The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction.I hope my blog about 161265-03-8 is helpful to your research., name: (9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine)
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