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Density functional calculations have been used to study the mechanism of 1-phenyl-1-(3-pyridyl)ethene hydroformylation using rhodium catalyst.Our calculations reveal that the rate-determining step is the oxidative addition of hydrogen molecule and the preferred path is the one involving ts3ans for the lowest activation free-energy (ΔrGa),63.8 kJ/mol.This reaction is demonstrated to be strong exothermic by-96.6 kJ/mol of branched products and-98.2 kJ/mol of linear products.And the predominant product is the linear 3-phenyl-3-(3-pyridal)propanal (pr-ns) determined by both thermodynamics and kinetics.These results are in agreement with the practicality experimental studies.
Density functional calculations have been used to study the mechanism of 1-phenyl-1- (3-pyridyl) ethene hydroformylation using rhodium catalyst. These calculations indicate that the rate-determining step is the oxidative addition of hydrogen molecules and the preferred path is the one involving ts3ans for the highest activation free-energy (ΔrGa), 63.8 kJ / mol. This reaction is demonstrated to be strong exothermic by-96.6 kJ / mol of branched products and-98.2 kJ / mol of linear products. And the predominant product is the linear 3-phenyl-3- (3-pyridal) propanal (pr-ns) determined by both thermodynamics and kinetics. These results are in agreement with the practicality of experimental studies.