Computational Advances of Rh-Catalyzed C–H Functionalization

1. Front Matter

   Pages i-viii

   PDF

2. Theoretical View of Rh-Catalyzed C–H Functionalization

   • Yu Lan

   Pages 1-18

3. Computational Methods in Rh-Catalyzed C–H Functionalization

   • Cheng-Xing Cui, Song Liu, Chun-Xiang Li, Ruopeng Bai, Yu Lan

   Pages 19-26

4. Theoretical Study of Rh-Catalyzed C–C Bond Formation Through C–H Activation

   • Song Liu, Cheng-Xing Cui, Ruopeng Bai, Chun-Xiang Li, Yu Lan

   Pages 27-95

5. Theoretical View of Rh-Catalyzed C–H Functionalization for the Construction of C–X Bonds (X = O, N, B, Si, or Halide)

   • Chun-Xiang Li, Ruopeng Bai, Song Liu, Cheng-Xing Cui, Yu Lan

   Pages 97-124

 This book offers a comprehensive overview of recent theoretical studies on rhodium-catalyzed C-H functionalization, a topic that has attracted considerable attention over the years. It includes a brief experimental history, elementary reactions, and theoretical perspectives and describes in detail recent advanced computational studies on different types of Rh-catalyzed C-H functionalization, the underlying mechanisms, and the origin of regioselectivity in a series of such reactions. Providing examples shows readers how to use theoretical tools to solve problems related to mechanisms of organometallic reactions. As such, the book is an interesting and useful resource for a wide readership in various fields involving synthetic organic, organometallic, and catalysis reactions.

• Rh-catalysis
• C-H bond Functionalization
• Elementary Reaction
• Mechanism and selectivity
• DFT study
• rhodium-catalyzed C-H functionalization
• origin of regioselectivity

• Green Catalysis Center, College of Chemistry, Zhengzhou University, Zhengzhou, Henan, China

  Yu Lan

• School of Chemistry and Chemical Engineering, Henan Institute of Science and Technology, Xinxiang, Henan, China

  Cheng-Xing Cui, Chun-Xiang Li

• Chongqing Key Laboratory of Environmental Materials and Remediation Technologies, Chongqing University of Arts and Sciences, Chongqing, China

  Song Liu

• Chongqing Key Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, China

  Ruopeng Bai

Yu Lan completed his Ph.D. at Peking University in 2008 under the supervision of Professor Yun-Dong Wu. From 2009 to 2012, he worked as a postdoctoral fellow at the University of California, Los Angeles, with Professor K. N. Houk. He then joined the Faculty of Chongqing University, China, where he is Professor of Organic Chemistry. In 2018, he moved to Zhengzhou University, China. He is currently Distinguished Professor of Henan Province. His main research interest is theoretical studies on organometallic catalysis. He has authored over 200 scientific publications and has received numerous awards, including the “Chinese Chemical Society Award for Outstanding Young Chemists.”  

Cheng-Xing Cui joined the Faculty of Henan Institute of Science and Technology in 2004 after he gratuated from Taiyuan University of Technology. He received his B.Sc from Zhengzhou University in 2011 under the supervision of Professor Ming-Sheng Tang and completed his Ph.D. at Beijing Normal University under the supervision of Prof. Ya-Jun Liu in 2015, respectively. Between 2016 to 2019, he engaged in the postdoctoral research of chemistry under the supervision of Prof. Ling-Bo Qu in Henan University of Technology. He is currently Associate Professor of Chemistry at Henan Institute of Science and Technology. His main research interest is theoretical and compuational chemistry.


Song Liu received his master’s degree in 2016 and completed his Ph.D. at Chongqing University in 2020 under the supervision of Professor Yu Lan. He is currently Assistant Professor of Chemistry at Chongqing University of Arts and Sciences.

Chun-Xiang Li received her Ph.D. at Beijing Normal University under the supervision of Prof. Wei-Hai Fang in 2020. She now engages in the postdoctoral research of chemistry under the supervision of Prof. Ling-Bo Qu and Yu-Ping Zhang at Henan Institute of Science and Technology. Her main research interest istheoretical and compuational photochemistry.

Ruopeng Bai received his B.Sc. from the University of Science and Technology of China in 2011 and completed his Ph.D. at Wuhan University under the supervision of Prof. Aiwen Lei in 2016. He is currently Assistant Professor of Chemistry at Chongqing University.

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