报 告 人：彭谦 教授  南开大学

报告地点：北区科技楼三楼报告厅314

报告时间：2021年10月21日

个人简历：彭谦研究员， 2004年本科毕业于中山大学化学系，2009年博士毕业于中科院上海有机所（导师吴云东院士），从事计算反应机理研究。随后在美国University of Notre Dame， Texas A&M University和英国University of Oxford分别进行计算分子光谱，计算无机反应机理研究和理论计算导向的配体设计研究，2017年在南开大学化学学院任特聘研究员，在理论计算有机化学研究方向做出了重要贡献。已在Chem.Soc.Rev., Acc. Chem. Res.，J. Am. Chem. Soc., Nature.Commun.，Angew. Chem. Int. Ed.等国际权威期刊共发表学术论文50余篇。并于2013年和2014年分别获得国家自然科学二等奖和上海市自然科学一等奖（第五），曾获欧盟玛丽居里（2014年），国家人才计划（2017年），天津市杰青（2019年）等人才项目资助。2019年主持国家自然科学基金委重大项目课题。

报告题目：Computational Approaches to Develop Phosphoramidite Ligands

报告简介：Demand for higher efficiency, economy, and selectivity in the synthesis of novel molecular scaffolds drives organic chemistry. The development of modular chiral ligands has led to the discovery of several transition metal:ligand complexes that catalyze various reactions with impressive levels of enantioselectivity. However, discovery of the appropriate chiral ligands for a desired transformation remains a formidable task. This is  especially true for reactions where detailed mechanistic data are yet to be uncovered. Computational understanding of the mechanism of catalyst-control can lead to improved understanding and guide synthetic effort.

        Through computational quantum chemistry we have explored how the structural elements of the phosphoramidite ligand affect catalyst structure and selectivity in Rh-catalysed asymmetry cycloisomerization and Cu-catalysed conjugate additions. Elucidation of the important interactions has been achieved by studying the effects of ligand-structural variation on both the catalyst structure and resulting enantioselectivity, through a combination of experimental and theoretical techniques. These studies illustrate the ability of quantitative structure-selectivity relationships to provide both models for asymmetric induction and catalyst structural hypotheses that may be further probed by experiment and computation. Collectively, such an approach leads to the rational modification/simplification of chiral ligands for more effective catalysts.