Citation: 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. doi: 10.1016/j.cclet.2020.04.005 shu

Recent advances in theoretical studies on ligand-controlled selectivity of nickel- and palladium-catalyzed cross-coupling reactions

Mengna Cao ,
Hujun Xie ^*,

Department of Applied Chemistry, Zhejiang Gongshang University, Hangzhou 310018, China

Author Bio:
Prof. Hujun Xie received his Bachelor's degree (2004) form Zhejiang University, and obtained Ph.D. degree from Xiamen University under the supervision of Prof. Zexing Cao. From 2010 to 2014, as a post doctor, he studied at the Hong Kong University of Science and Technology under the supervision of Prof. Zhenyang Lin and Zhejiang University under the supervision of Prof. Wenjun Fang. From 2017 to 2018, as a visiting scholar, he studied at the Fudan University under the supervision of Prof. Xin Xu. He joined Zhejiang Gongshang University in 2009, and became a full professor (2018) in the Department of Applied Chemistry. He is a top talent of West Lake Scholars in Zhejiang Gongshang University. His research focuses on the DFT calculations for homogeneous catalysis, especially in the field of nickel- and palladium-catalyzed cross-coupling reactions.

hujunxie@gmail.com

Received Date: 2 March 2020
Revised Date: 27 March 2020
Accepted Date: 3 April 2020
Available Online: 15 April 2020

Figures(19)

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.
- DFT calculations,
- Pd catalysis,
- Ni catalysis,
- Selectivity,
- Reaction mechanism,
- Ligand
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