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进行为期16周和10周的催化领域的研究。他们将在催化的一般领域工作，这是化工、制药和材料工业的关键技术，事实表明，所有化工产品的80%是用催化制造的。因此，开发、研究和应用新型催化反应对于一个具有经济竞争力和环境可持续发展的社会至关重要。海德堡大学是这一领域的世界领先者之一，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通过与世界级教师互动以及与美国最重要的经济和科学合作伙伴之一建立网络来促进科学和个人成长的环境。该项目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，确保参与项目的学生将获得在当今国际、相互联系的科学和商业世界中茁壮成长的技能和经验。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，为学生提供一个全面的催化领域的培训环境，该项目的统一概念。每个主题都由海德堡的一位导师指导，他是各自领域的领先者：(I)材料与激发态的计算化学(DREUW)，(Ii)涉及金属反应的反应机理(GADE)(Iii)可持续化学的新型金催化反应(Hashmi)和(Iv)自下而上生成石墨烯纳米带的金属表面催化(Tegeder)。与这些领导小组合作，学生们将探索许多创新概念，如计算激发态的新方法，包括圆二色；T形几何结构中3D金属络合物的不同寻常的反应性；使用金催化为生物质衍生的化学原料增加价值以提高有机合成的可持续性；以及具有独特材料和催化性能的碳纳米带的定向化学合成。综上所述，这些研究使用一种严格的基于结构和机理的方法，以协同的方式结合计算和实验方法，探索催化的不同基本和应用方面。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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.