Experimental and Theoretical Studies of Bifunctional Organometallic Catalysis

本项目旨在利用自然界酶的设计原理开发用于有机金属反应的新催化剂。 加成反应和异构化反应由于具有原子经济性和无废料等优点而成为研究的热点。 将研究具有后过渡金属和能够质子转移或氢键合的基团的反应性的双功能催化剂。 将研究催化活性和非活性配合物的配位、氢键供给和接受性质，以解释它们如何作为催化剂发挥作用。 反应机制也将通过使用密度泛函理论计算反应势能面的地图来建模。 有了这个奖项，有机和高分子化学计划是支持教授道格拉斯Grotjahn和安德鲁L。圣地亚哥州立大学化学和生物化学系的库克西说。 他们的研究工作围绕着开发新型催化剂，用于将水，醇或类似化合物添加到C-C双键和三键上。 该催化剂的一个新特征是金属和有机基团一起工作以提高催化效率。 这种化学将有助于环境友好的化学合成方法，因为反应不产生废物，而且是催化的。 该方法的成功开发将对制药和农业工业的合成产生影响。

This project intends to develop new catalysts for organometallic reactions using the design principles of Nature's enzymes. Addition and isomerization reactions are the focus of the research, because they are atom-economical and waste-free. Bifunctional catalysts with reactivity of both a late transition metal and a group capable of proton transfer or hydrogen bonding will be studied. The coordination, hydrogen-bond donating and accepting properties of both catalytically active and inactive complexes will be studied in order to explain how they function as catalysts. The reaction mechanisms will also be modeled by computing the maps of the reaction potential energy surfaces using density functional theory. With this award, the Organic and Macromolecular Chemistry Program is supporting the research of Professors Douglas Grotjahn and Andrew L. Cooksy of the Department of Chemistry and Biochemistry at San Diego State University. Their research efforts revolve around the development of new classes of catalysts for the addition of water, alcohols, or similar compounds to C-C double and triple bonds. A novel feature of the catalysts is that a metal and an organic group work together to enhance catalytic efficiency. Such chemistry will contribute to environmentally benign methods for chemical synthesis since the reactions produce no waste and are catalyzed. Successful development of the methodology will have an impact on synthesis in the pharmaceutical and agricultural industries.