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-Jesperen得到了无机化学、生物无机化学和有机金属化学计划的支持，以开发用于将不饱和小分子插入碳氢键的过渡金属催化剂。他们的方法包括计算机筛选、合成、潜在催化剂的评估，以及实验和理论相结合的机理研究。合成和计算催化剂的开发是基于一种具有三齿钳形配体的Ir络合物。该系统中的第一代催化剂在将一氧化碳和烯烃插入碳氢键方面表现出良好的活性。该项目结合了催化剂设计的实验和计算方法，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大挑战。潜在的应用领域，从有机合成到石油化学，包括烷烃二聚，烷基的羰基化得到醛，以及芳香烃的烷基化。

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.