“催化反应与机制”系列学术报告
报告题目：Searching for the Right Model: The Case of the Nucleophilic Addition from the Felkin-Anh Rule to the Grignard Reaction
报告人：Odile Eisenstein 教授
法国蒙彼利埃大学（TU Dresden）
法国科学院院士，量子分子科学院院士
时间：2024年10月22日 10:30-12:00
地点：会议中心一楼第一会议室
报告摘要：The study of the Grignard reaction is part of our longstanding interest in nucleophilic addition. Years ago, calculations could be done using simplified reagent models, providing qualitative insights for many reactions. Nowadays, realistic representations and accurate methods are used for modeling reactions, capturing the thermodynamics of complex systems effectively. We have focused on the Grignard reaction, where a Grignard reagent, RMgX, reacts with a carbonyl carbon to form a new C-R bond, yielding an alcohol after hydrolysis.Discovered in 1900 by Victor Grignard, this reaction allows controlled C-C bond formation, crucial for organic synthesis in academic and industrial labs. Recognized with a Nobel Prize in 1912, the reaction remains of great interest. To gain insights into this reaction, we employed ab initio molecular dynamics to study the behavior of CH3MgCl in tetrahydrofuran. We propose that the Grignard reagent exists in various forms in solution, with the reaction proceeding through multiple pathways.Furthermore, our research delves into the complex structures of lithium salts (LiX, X = halide) in organic solvent to investigate the role of additives like LiCl in the reaction (Turbo-Grignard).
报告人简介：Odile Eisenstein is a computational chemist who has worked in very strong symbiosis with leading experimental chemists to address questions on structures, properties and reactivity of complex molecular species.Prof. Odile Eisenstein received her PhD in 1977 from University of Paris-Sud, France. Then, she worked as a postdoc ETH Zürich during 1978-1979 and at Cornell University （fellow in the group of R. Hoffmann）during 1979-1980. In 1982, she joined University of Michigan, Ann Arbor as an Assistant Professor. In 1985, she moved to Université Paris-Sud as a Research Professor. Her research concerns molecular organic and organometallic chemistry often with direct impact in homogeneous catalysis. She received many awards including the Silver Medal (CNRS), the Prix Le Bel (French Chem. Soc), ACS Organometallics Award, the Frankland and the Centenary Award from RSC. She is the former president of the International Academy of Quantum Molecular Sciences, a member of the French Academy of Science, and foreign member of the US Nat. Acad. Science, the Royal Society, the Academia Europea and the Norwegian Academy of Arts and Science.