Transition-Metal Catalysts for Insertion of Unsaturates into C-H Bonds

罗格斯大学化学系的Alan Goldman和Karsten Krogh-Jespersen得到了无机，生物无机和有机化学计划的支持，用于开发过渡金属催化剂，用于将不饱和小分子插入碳氢键。他们的方法包括计算筛选，合成，潜在催化剂的评估，以及结合实验和理论的机理研究。合成和计算催化剂的发展是基于铱配合物与三齿钳形配体。该系统中的第一代催化剂在一氧化碳和烯烃插入碳-氢键方面显示出有前途的活性。该项目将实验和计算方法结合到催化剂设计中，并可能开发适用于许多其他系统的方法和途径。学生和博士后研究助理将学习如何使用这两套工具。碳氢键的活化和功能化是催化科学中的一个重大挑战。在从有机合成到石油化学的领域中，潜在的应用包括烷烃二聚、烷基羰基化生成醛和芳烃的烷基化。

Alan Goldman and Karsten Krogh-Jespersen, Department of Chemistry, Rutgers University, are supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program for the development of transition metal catalysts for the insertion of unsaturated small molecules into carbon-hydrogen bonds. Their approach includes computational screening, synthesis, evaluation of potential catalysts, and mechanistic studies incorporating both experiment and theory. The synthetic and computational catalyst development is based on an iridium complex with a tridentate pincer ligand. The first generation catalysts in this system show promising activity with respect to the insertion of carbon monoxide and olefins into carbon-hydrogen bonds.This project incorporates experimental and computational approaches to catalyst design and may develop methods and approaches applicable to many other systems. Students and postdoctoral research associates will learn how to use both sets of tools. The activation and functionalization of carbon-hydrogen bonds is a major challenge in catalysis science. Potential applications, in areas ranging from organic synthesis to petroleum chemistry, include alkane dimerization, carbonylation of alkyl groups to give aldehydes, and the alkylation of aromatics.