原子与分子物理学报2024，Vol.41Issue(3)：41-44,4.DOI:10.19855/j.1000-0364.2024.031006
硫醚与2-甲基-1,5-己二烯反应的机理研究
Theoretical study on the mechanism of the reaction between thioether and 2-methyl-1,5-hexadiene
摘要
Abstract
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.关键词
稀土金属配合物/碳氢键活化/密度泛函理论Key words
Rare-earth metal complex/C-H activation/Density functional theory分类
化学化工引用本文复制引用
李青益,夏其英,石云,刘国魁,冷霞,李云志,韦瑶瑶,王佳褀,周慧敏,周广丽..硫醚与2-甲基-1,5-己二烯反应的机理研究[J].原子与分子物理学报,2024,41(3):41-44,4.基金项目
临沂大学2022年度大学生创新训练项目(X202210452415) （X202210452415）
