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

在这个由化学部实验物理化学计划资助的项目中，拉森将对顺磁性过渡金属络合物的电子顺磁共振(EPR)进行实验和计算研究。在计算过渡金属络合物的电子g张量和超精细耦合张量A方面，将用密度泛函理论来加强实验工作。用连续波和脉冲EPR研究过渡金属催化剂的局部环境。在这个项目中，实验和计算技术被协同地联系在一起。这项研究涉及某些金属的性质，这些金属作为有效的催化剂来促进化学反应。这些金属因其在元素周期表中的位置而被称为过渡金属，它们具有电子顺磁共振技术所探测的磁性。结合实验工作，用理论工具阐明了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，这最终可能导致它们在技术上的改进。学生和外部合作者参与了这项研究。

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.