Experimental and Theoretical Studies of Bifunctional Organometallic Catalysis

双功能有机金属催化的实验与理论研究

基本信息

批准号：
0719575
负责人：
Douglas Grotjahn
金额：
$ 45.6万
依托单位：
San Diego State University Foundation
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2007
资助国家：
美国
起止时间：
2007-08-15 至 2013-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0719575&HistoricalAwards=false
关键词：
Experimental Theoretical Studies Bifunctional Organometallic

项目摘要

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.

该项目打算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。加成和异构化反应是研究的重点，因为它们是原子经济的且无废物。将研究具有后过渡金属和能够质子转移或氢键结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络合物的配位、氢键给予和接受性质，以解释它们如何作为催化剂发挥作用。反应机制还将通过使用密度泛函理论计算反应势能面图来建模。有机和高分子化学项目通过该奖项支持圣地亚哥州立大学化学和生物化学系的 Douglas Grotjahn 和 Andrew L. Cooksy 教授的研究。他们的研究工作围绕开发新型催化剂，用于将水、醇或类似化合物加成到 C-C 双键和三键上。该催化剂的一个新颖特征是金属和有机基团共同作用以提高催化效率。这种化学反应将有助于环境友好的化学合成方法，因为反应不产生废物并且被催化。该方法的成功开发将对制药和农业行业的合成产生影响。