Ligand Size Effect on PdLn Oxidative Addition with Aryl Bromide: A DFT Study |
| |
| Authors: | Wen-jing Sun Wei Chu Liang-jun Yu and Cheng-fa Jiang |
| |
| Institution: | Department of Chemical Engineering, Sichuan University, Chengdu 610065, China;Department of Chemical Engineering, Sichuan University, Chengdu 610065, China;Hunan Zhongchuang Chemical Co. Ltd., Yueyang 414012, China;Department of Chemical Engineering, Sichuan University, Chengdu 610065, China |
| |
| Abstract: | The process and mechanism of the ligand volume controlled Pd(PR3)2 (PR3=PH3, PMe3, and PtBu3) oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd(PR3)2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd(PR3)n (n=1,2) with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition: less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand. |
| |
| Keywords: | Process simulation Ligand size effect Oxidative addition Cross-coupling reaction DFT method |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
