Experimental and Theoretical Study of Ligand Steric Effects in Homogeneous Catalysis

美国国家科学基金会化学部的化学催化项目支持亚拉巴马大学的Kevin Shaughnessy教授，对偶联反应中配体结构对Pd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，使一种催化剂以更快的速率或更高的周转数比另一种催化剂。Pd催化剂体系是受欢迎的试剂，因为它们具有高的官能团相容性和易用性，本研究的更广泛影响集中在实验和理论方法的结合，以解决催化剂结构/反应性关系的问题。通过这种合作应用的系统方法将使学生同时接触这两种技术，使其成为年轻科学家的绝佳培训场所。具有改进性能的新催化剂系统的合理设计的潜力对于保护自然资源和构建“原子经济”的制造方法是重要的。

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.