The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.246047-72-3, Name is (1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium, molecular formula is C46H65Cl2N2PRu. In a Article，once mentioned of 246047-72-3, name: (1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium
Gradient-corrected (BP86) and hybrid (M06-L) density functional calculations were used to study the relative stability of cis and /rans-dichloro X-chelated benzylldene ruthenium complexes (X = O, S, Se, N, P). Calculations In the gas phase differed from experimental results, predicting the /rans-dichloro configuration as being more stable In every case. The addition of Poisson-Boltzmann (PBF) continuum approximation (dlchloromethane) corrected the disagreement and afforded energies consistent with experimental results. Novel N, Se, and P chelated ruthenium olefin metathesis complexes were synthesized to evaluate calculation predictions. These findings reinforce the Importance of including solvent corrections In DFT calculations of ruthenium metathesis catalysts and predict that stronger sigma donors as chelating atoms tend to electronically promote the unusual and less active cis-dichloro configuration.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data.name: (1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 246047-72-3, in my other articles.
Reference：
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI