Related Products of 246047-72-3. Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 246047-72-3, Name is (1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium
Performance of 31 DFT methods in thermochemistry of olefin metathesis involving the model catalyst (PH3)2(Cl) 2RuCH2 is studied using the CCSD(T) reference energies. The best methods are M06, omegaB97X-D and PBE0, followed by MPW1B95, LC-omegaPBE, M05-2X and B1B95. Among 20 functionals tested in reproduction of experimental PCy3 dissociation energy for the Grubbs catalyst (H 2IMes)(PCy3)(Cl)2RuCHPh, the M06-class and M05-2X methods are most accurate. omegaB97X-D overestimates the dissociation energy, whereas MPW1B95, LC-omegaPBE, PBE0 and B1B95 underestimate it, similarly to other methods, which give larger errors. LC-omegaPBE, B1B95, MPW1B95 and PBE0 provide the best geometries.
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Reference：
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI