Development of catalysts for the transformation of C-H to C-C bonds; experimental and computational studies of relevant fundamental reaction steps including C-C bond elimination

罗格斯大学的Alan Goldman教授和他的同事Karsten Krogh-Jespersen得到了无机，生物无机和有机化学计划的支持，以开发催化剂，使C-H键活化，并在随后的反应中形成C-C键。 通过氧化加成的C-H活化和通过还原消除的C-C键形成的单独步骤是在该系统中实现C-H到C-C转化的基本步骤。本项目利用PCP钳形配位的Ir配合物作为C-H活化的首选平台，并设计新的Ru配合物来完成相关的C-H活化和C-C键形成反应。 由于C-H键在有机化合物中普遍存在，它们为通过活化和操纵这些相对惰性的键来构建碳-碳骨架提供了丰富的来源。 这个项目的更广泛的影响包括教育的好处，各级参与者，从高中到研究生，其中包括计算技能，实验复杂的合成技术，并有机会建立专业知识与无机和有机机械探针的组合。

Professor Alan Goldman of Rutgers University and his colleague Karsten Krogh-Jespersen are supported by the Inorganic, Bioinorganic and Organometallic Chemistry program to develop catalysts that will allow the activation of C-H bonds and lead to the formation of C-C bonds in subsequent reactions. The separate steps of C-H activation via oxidative addition and C-C bond formation via reductive elimination are the essential steps set forth for realizing C-H to C-C transformations in this system. This project utilizes PCP pincer ligated Ir complexes as the preferred platform for C-H activation, and new Ru complexes will be designed to accomplish related C-H activation and C-C bond forming reactions. The mechanistic details of reductive elimination to form new C-C bonds are being probed in this study in order to establish guidelines for promoting carbon-carbon bond formation.Since C-H bonds are ubiquitous in organic compounds they provide a rich source for carbon-carbon framework constructions by activation and manipulation of these relatively inert bonds. The broader impacts of this project include educational benefits for all levels of participants, from high school through graduate students, that include computational skills, experimentally sophisticated synthetic techniques, and opportunities to build expertise with a combination of inorganic and organic mechanistic probes.