DFT Study On Mechanism Of Several Metal-Catalyzed Organic Reaction

In present paper, the reductive coupling reaction of alkyne and epoxide by nickel complex, the mechanism of the palladium(II) including the nitrogen complex-catalyzed arylation of alkene and the mechanism of the rhodium(I)-catalyzed cycloisomerization of 1,6-enynes with an Intramolecular Halogen Shift, had been investigated by means of the nonlocal density functional method (B3LYP). The mechanisms of these reactions are discussed in detail.Computational Study on Reductive Coupling Reaction of Alkyne with Epoxide by Nickel ComplexThe reductive coupling reaction of alkyne and epoxide has been investigated based on the density functional theory (DFT). All predicted structures appeared on the potential energy profile were optimized completely at the B3LYP/6-31G(d,p) level. Combining the results from each elementary step, we can see that the overall of the reaction is exothermal. This reaction includes the intermediates of the four-membered ring and the six-membered ring. And it indicated from the calculations that the step of β -H reductive elimination was the rate-determinating step. The main product is the (2R)-4-hexylene-2-ol which is in agreement with the result.Density Functional Studies on Rhodium (I)-Catalyzed...