IRES Track I: Development of New Ligands and Reactions in Catalysis

该项目将支持圣母大学的两名美国研究生和三名美国本科生在海德堡大学的四个德国领先研究小组中进行催化领域的研究，分别为期16周和10周。他们将在催化的一般领域工作，这是化学，制药和材料行业的关键技术，因为所有化学产品的约80%都是使用催化剂制造的。因此，新型催化反应的开发、研究和应用对于经济竞争力和环境可持续性社会至关重要。海德堡大学是这一领域的世界领导者之一，与海德堡大学有关的19位诺贝尔化学奖获得者表明了这一点。参与的学生将接触到一个环境，通过与世界一流的教师和网络与美国最重要的经济和科学合作伙伴之一的互动，促进科学和个人成长。该计划的一个独特之处是圣母大学和海德堡大学之间的长期和结构良好的交流伙伴关系，确保参与的学生将获得技能和经验，在当今国际化，相互联系的科学和商业世界中茁壮成长。学生将在四个领域进行研究，涵盖广泛的计算/理论，有机，无机和材料化学，为学生在催化领域提供全面的培训环境，该项目的统一概念。 每个主题都由海德堡的导师监督，他是各自领域的领导者：（i）材料和激发态的计算化学（Dreuw），（ii）：涉及金属自由基反应性的反应机制（Gade）（iii）可持续化学的新金催化反应（Hashmi）和（iv）石墨烯纳米带自下而上生成中的金属表面催化（Tegeder）。与这些领导者的团队一起工作，学生们将探索一些创新的概念，如计算激发态的新方法，包括圆二色性; T形几何形状的3d金属配合物的不寻常的反应性，使用金催化剂来增加生物质的价值-衍生的化学原料，以提高有机合成的可持续性和具有独特材料的碳纳米带的靶向化学合成，催化性能总的来说，这些研究探索了催化的不同基础和应用方面，使用严格的基于结构和机制的方法，将计算和实验方法以协同的方式结合起来。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This project will support research two U.S. graduate and three U.S. undergraduate students from the University of Notre Dame to perform research in four of Germany's leading research groups at the University of Heidelberg in the area of catalysis of 16 and 10 weeks, respectively. They will work in the general area of catalysis, which is a key technology in the chemical, pharmaceutical and materials industry as indicated by the fact that ~80% of all chemical products are made using catalysis. As such, the development, investigation and application of novel catalytic reactions is essential for an economically competitive and environmentally sustainable society. The University of Heidelberg is one of the world leaders in this area as indicated by 19 chemistry Nobel Prize Awardees associated with the University of Heidelberg. The participating students will be exposed to an environment that promotes scientific and personal growth through interactions with world-class faculty and networking with one of the most important economic and scientific partners of the US. A unique feature of the program is the long-term and well-structured exchange partnership between the University of Notre Dame and the University of Heidelberg that ensures that the participating students will gain the skills and experience to thrive in today's international, interconnected world of science and business.The students will perform research in four areas that cover a wide range of computational/theoretical, organic, inorganic and materials chemistry, providing a comprehensive training environment for the students in the area of catalysis, the unifying concept of the project. Each topic is supervised by a mentor in Heidelberg who is a leader in their respective field: (i) Computational Chemistry of Materials and Excited States (Dreuw), (ii): Reaction Mechanisms involving Metalloradical Reactivity (Gade) (iii) New gold-catalyzed reactions for sustainable chemistry (Hashmi) and (iv) Metal surface catalysis in the of bottom-up generation of graphene nanoribbons (Tegeder). Working together with the groups of these leaders, the students will explore a number of innovative concepts such as novel methods for the calculation of excited states, including circular dichroism; the unusual reactivity of 3d metal complexes in T-shaped geometry, the use of gold catalysis to add value to biomass-derived chemical feedstock to improve the sustainability of organic synthesis and the targeted chemical synthesis of the carbon nanoribbons that have unique material and catalytic properties. Taken together, the studies explore different fundamental and applied aspects of catalysis using a rigorous structure- and mechanism- based approach that combines computational and experimental methods in a synergistic fashion.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.