Developing Synergy Between Experiment and Theory: Applications of EPR Spectroscopy to Transition Metal Catalysts

摘要：Larsen， Sarah c .本项目由化学学部实验物理化学计划资助，Larsen将对顺磁性过渡金属配合物的电子顺磁共振（EPR）进行实验和计算研究。密度泛函理论将用于增加过渡金属配合物的电子g张量和超精细耦合张量A的计算实验工作。连续波和脉冲EPR将用于研究过渡金属催化剂的局部环境。实验和计算技术在这个项目中是协同联系在一起的。这项研究涉及某些金属的性质，这些金属可以作为促进化学反应的有效催化剂。这些金属，由于它们在元素周期表中的位置而被称为过渡金属，具有通过电子顺磁共振技术探测的磁性。结合实验工作，理论工具被用来阐明这些金属催化剂的顺磁性。这项研究的目标之一是更好地了解催化过程，这可能最终导致其技术使用的改进。学生和外部合作者参与这项研究。

AbstractCHE-0204847PI: Larsen, Sarah C.In this project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Larsen will conduct an experimental and computational investigation on electron paramagnetic resonance (EPR) of paramagnetic transition metal complexes. Density functional theory will be used to augment the experimental work in computing the electronic g-tensor and the hyperfine coupling tensor A, for transition metal complexes. CW and pulsed EPR will be used to study the local environment of transition metal catalysts. The experimental and computational techniques are synergistically linked in this project.This research deals with properties of certain metals that act as efficient catalysts to facilitate chemical reactions. These metals, known as transition metals due to their position in the periodic table, have magnetic properties that are probed by the technique of electron paramagnetic resonance. In conjunction with the experimental work, theoretical tools are used to elucidate the paramagnetic properties of these metal catalysts. Among the goals of this research is a better understanding of the catalytic process, which may ultimately lead to their improved technical use. Students and external collaborators participate in this research.