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

发展实验与理论之间的协同作用：EPR 光谱在过渡金属催化剂中的应用

• 批准号: 0204847
• 负责人: Sarah Larsen
• 金额: $ 28.7万
• 依托单位: University of Iowa
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-06-15 至 2006-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0204847&HistoricalAwards=false
• 关键词: Developing; Synergy; Between; Experiment; Theory

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.

摘要CHE-0204847 PI：Larsen，Sarah C.在这个由化学部实验物理化学计划资助的项目中，Larsen将对顺磁过渡金属络合物的电子顺磁共振（EPR）进行实验和计算研究。密度泛函理论将被用来增加计算过渡金属配合物的电子g-张量和超精细耦合张量A的实验工作。CW和脉冲EPR将用于研究过渡金属催化剂的局部环境。实验和计算技术在本项目中协同结合。本研究涉及某些金属的性质，这些金属可以作为有效的催化剂促进化学反应。这些金属，由于它们在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了这项研究。