SGER: Computational Prediction of Enantioselectivity in Metal-Catalyzed Reactions

SGER：金属催化反应中对映选择性的计算预测

• 批准号: 0833220
• 负责人: Paul Helquist
• 金额: --
• 依托单位: University of Notre Dame
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0833220&HistoricalAwards=false
• 关键词: SGER; Computational; Prediction; Enantioselectivity; Metal

This project will study the computationally driven rational design, virtual screening, and experimental validation of chiral ligands and metal complexes as catalysts for enantioselective reactions. Such reactions are of widespread importance in the production of pharmaceutical agents, agricultural chemicals, and other high-value compounds. This project has the potential of transforming the field of enantioselective catalysis by providing a very fast and easy to use virtual screening tool for the selection of chiral ligands. The initial phases of the research will focus on development of methods for designing and discovering new catalysts for enantioselective hydrogenations and hydroaminations. This selection of reactions is based upon the importance of the hydrogenation and nucleophilic addition products. In later stages of the research, the methods will be extended to other types of enantioselective reactions.This Small Grants for Exploratory Research award from the Organic and Macromolecular Chemistry Program will support the collaborative research of Professors Paul Helquist and Olaf Wiest in the Department of Chemistry and Biochemistry at the University of Notre Dame. The work of these two investigators and their co-workers will provide greater understanding of and improved access to highly efficient methods for producing enantiomerically pure compounds for the pharmaceutical and chemical industries. This research will also provide valuable multi-disciplinary training of undergraduate and graduate students in preparation for their careers as research scientists in industry or academia, with emphasis on the connection between computational and experimental methods.

该项目将研究计算驱动的理性设计、虚拟筛选和手性配体和金属配合物作为对映选择性反应催化剂的实验验证。 此类反应在药剂、农用化学品和其他高价值化合物的生产中具有广泛的重要性。 该项目有潜力通过提供一种非常快速且易于使用的虚拟筛选工具来选择手性配体，从而改变对映选择性催化领域。 研究的初始阶段将侧重于开发设计和发现对映选择性氢化和加氢胺化新催化剂的方法。 这种反应的选择是基于氢化和亲核加成产物的重要性。 在研究的后期阶段，这些方法将扩展到其他类型的对映选择性反应。有机和高分子化学项目的探索性研究小额资助奖将支持圣母大学化学和生物化学系的 Paul Helquist 和 Olaf Wiest 教授的合作研究。 这两位研究人员及其同事的工作将加深对为制药和化学工业生产对映体纯化合物的高效方法的了解并改进其获取途径。 这项研究还将为本科生和研究生提供有价值的多学科培训，为他们在工业界或学术界成为研究科学家的职业生涯做好准备，重点是计算方法和实验方法之间的联系。