| Recent advances in theoretical studies on ligand-controlled selectivity of nickel-and palladium-catalyzed cross-coupling reactions |
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| 作者姓名： | Mengna Cao Hujun Xie |
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| 作者单位： | Department of Applied Chemistry, Zhejiang Gongshang University, Hangzhou 310018, China |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 21203166) and Visiting Scholars Project of Zhejiang Education Department (No. FX2017023). |
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| 摘 要： | Nickel-and palladium-catalyzed cross-coupling reactions have attracted wide attentions,while ligandcontrolled selectivity in these reactions are still elusive,and calculations can help obtain possible catalytic cycles to generate different products and provide insights into key factors of selectivity,which facilitates the development of new catalyst systems to control reaction selectivity.This review covers our efforts and some significant achievements from other groups on ligand-controlled reaction selectivity of coupling reactions,including introduction,computational methods,selectivity control by ligands in Niand Pd-catalyzed coupling reactions,as well as summary and future perspectives.
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| 关 键 词： | DFT calculations Pd catalysis Ni catalysis SELECTIVITY Reaction mechanism LIGAND |
| 收稿时间： | 2 March 2020 |
Recent advances in theoretical studies on ligand-controlled selectivity of nickel- and palladium-catalyzed cross-coupling reactions |
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| Mengna Cao,Hujun Xie.Recent advances in theoretical studies on ligand-controlled selectivity of nickel-and palladium-catalyzed cross-coupling reactions[J].Chinese Chemical Letters,2021,32(1):319-327. |
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| Authors: | Mengna Cao Hujun Xie |
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| Institution: | Department of Applied Chemistry, Zhejiang Gongshang University, Hangzhou 310018, China |
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| Abstract: | Nickel- and palladium-catalyzed cross-coupling reactions have attracted wide attentions, while ligandcontrolled selectivity in these reactions are still elusive, and calculations can help obtain possible catalytic cycles to generate different products and provide insights into key factors of selectivity, which facilitates the development of new catalyst systems to control reaction selectivity. This review covers our efforts and some significant achievements from other groups on ligand-controlled reaction selectivity of coupling reactions, including introduction, computational methods, selectivity control by ligands in Ni- and Pd-catalyzed coupling reactions, as well as summary and future perspectives. |
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| Keywords: | DFT calculations Pd catalysis Ni catalysis Selectivity Reaction mechanism Ligand |
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