Experimental and Theoretical Study of Ligand Steric Effects in Homogeneous Catalysis

均相催化中配体空间效应的实验与理论研究

• 批准号: 1058984
• 负责人: Kevin Shaughnessy
• 金额: $ 34.8万
• 依托单位: University of Alabama Tuscaloosa
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1058984&HistoricalAwards=false
• 关键词: Experimental; Theoretical; Study; Ligand; Steric

The Chemical Catalysis Program in the Chemistry Division at the National Science Foundation supports Professor Kevin Shaughnessy of the University of Alabama, for a combined experimental and theoretical investigation of the ligand structural effects on the performance of Pd catalysts for coupling reactions. The goal of this work is to understand the balance of steric and electronic properties of the ligands, typically phosphines, that make one catalyst operate at a faster rate or with higher turnover numbers than another. The Pd catalyst systems to be investigated here are popular reagents due to their high functional group compatibility and ease of use.The broader impacts of this research are centered in the combination of experimental and theoretical approaches to the problem of catalyst structure/reactivity relationships. The systematic approach applied through this collaboration will expose students to both techniques simultaneously, making it an excellent training ground for young scientists. The potential for rational design of new catalyst systems with improved performance is important for conservation of natural resources and the construction of "atom economical" manufacturing processes.

美国国家科学基金会化学分部的化学催化项目支持阿拉巴马大学的Kevin Shaughnessy教授，他对偶联反应中配体结构对钯催化剂性能的影响进行了实验和理论研究。这项工作的目标是了解配体（通常是膦）的空间和电子性质的平衡，使一种催化剂比另一种催化剂以更快的速度或更高的周转率运作。本文研究的钯催化剂体系由于其高官能团相容性和易于使用而成为流行的试剂。本研究的广泛影响集中在将实验和理论方法结合起来解决催化剂结构/反应性关系问题。通过这次合作采用的系统方法将使学生同时接触这两种技术，使其成为青年科学家的优秀培训基地。合理设计具有改进性能的新催化剂体系的潜力对保护自然资源和构建“原子经济型”制造工艺具有重要意义。