原子与分子物理学报2017，Vol.34Issue(5)：819-824,6.DOI:10.3969/j.issn.1000-0364.2017.05.004
PdCl2催化芳基硼酸与溴代芳烃Suzuki-Miyaura偶联反应的机理研究
Research on the mechanism of Suzuki-Miyaura coupling reaction of aryl boric acid with aryl bromide catalyzed by PdCl2
黄平 1王薇 2李来才 3兰子平3
作者信息
- 1. 攀枝花学院, 攀枝花617000
- 2. 四川省钒钛材料工程技术研究中心,攀枝花617000
- 3. 四川师范大学化学与材料学院,成都610068
- 折叠
摘要
Abstract
Using the density functional theory ( DFT) M06 method, we studied the reaction mechanism of the cross coupling reaction of aryl boric acid with aryl bromide catalyzed by PdCl2 and no catalyst. Under the basis set level of 6-311+G(d,p) (Pd using the pseudo potential basis set of LanL2DZ), we optimized the configu-ration of all the reactants, transition states, intermediates and products of Suzuki -Miyaura coupling reaction with aryl boronic acid and aryl bromide. Meanwhile, we calculated the frequency and found out that all the tran-sient states has the only imaginary frequency;moreover, we confirmed the rationality of intermediates and transi-ent states. We analyzed the interaction among molecular orbits via natural bond orbital ( NBO) and atoms in mol-ecules ( AIM). The results showed that the Suzuki Miyaura coupling reaction rate-determing energy of no cata-lyst is 49. 70 kcal/mol and that with PdCl2 is 31. 08 kcal/mol. Comparing the results, PdCl2 can effectively cata-lyze the reaction. Our results are in accordance with the experimental results.关键词
密度泛函理论/Suzuki-Miyaura偶联反应/反应机理/过渡态Key words
Density functional theory/Suzuki-Miyaura coupling reaction/Reaction mechanism/Transition state分类
数理科学引用本文复制引用
黄平,王薇,李来才,兰子平..PdCl2催化芳基硼酸与溴代芳烃Suzuki-Miyaura偶联反应的机理研究[J].原子与分子物理学报,2017,34(5):819-824,6.
