Experimental and Theoretical Studies of Bifunctional Organometallic Catalysis

该项目旨在利用自然酶的设计原理开发用于有机金属反应的新型催化剂。加成反应和异构化反应是研究的重点，因为它们是原子经济和无废物的。将研究同时具有后过渡金属和能够质子转移或氢键的基团的反应活性的双功能催化剂。我们将研究催化活性和非活性配合物的配位、氢键供给性和接受性，以解释它们作为催化剂的作用。反应机理也将通过密度泛函理论计算反应势能面的映射来模拟。通过这一奖项，有机和高分子化学项目支持圣地亚哥州立大学化学和生物化学系的道格拉斯·格罗特贾恩教授和安德鲁·L·库克西教授的研究。他们的研究工作围绕着开发用于将水、醇或类似化合物加到C-C双键和三键上的新型催化剂。催化剂的一个新特点是金属和有机基团协同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，因为反应不会产生废物，而且是催化的。该方法的成功开发将对制药和农业中的合成产生影响。

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.