37366-09-9, Name is Dichloro(benzene)ruthenium(II) dimer, molecular formula is C12H12Cl4Ru2, belongs to ruthenium-catalysts compound, is a common compound. In a patnet, once mentioned the new application about 37366-09-9, COA of Formula: C12H12Cl4Ru2
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.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.COA of Formula: C12H12Cl4Ru2. In my other articles, you can also check out more blogs about 37366-09-9
Reference：
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI