Theoretical study on the mechanism of the reaction between thioether and 2-methyl-1,5-hexadiene
In this paper,the mechanism of the reaction between thioether and 2-methyl-1,5-hexadiene was investigated in detail by using density functional theory.The calculation results show that the reaction process mainly includes three parts:the generation of the three-membered metallacycle active species,the insertion of 2-methyl-1,5-hexadiene,and the subsequent C-H activation of another molecule of thioether.In the process of 2-methyl-1,5-hexadiene insertion,it is suitable for more favorable a 6-5-re-face insertion due to the lower energy barrier,and it is relatively easy to complete the closed-loop reaction followed by the in-sertion of the carbon-carbon double bond.The whole reaction process is controlled by C-H activation step ow-ing to the highest energy barrier.
Rare-earth metal complexC-H activationDensity functional theory
国家科技期刊平台
NSTL
万方数据
维普
