Experimental and Theoretical Studies of Bifunctional Organometallic Catalysis

San Diego State University Foundation, San Diego CA

Investigators

Abstract

With this award, the Chemical Synthesis Program of the Chemistry Division is funding Professors Grotjahn and Cooksy of the Department of Chemistry and Biochemistry at San Diego State University to use biomimetic design principles in developing new organometallic catalysts. Proposed bifunctional catalysts use reactivity of both a late transition metal and a group capable of proton transfer or hydrogen bonding. Ligands containing proton-donating or hydrogen-bonding groups will be synthesized and combined with a variety of metal precursors to form metal complexes. Addition and isomerization reactions are the focus of the research, because they are atom-economical and waste-free. The collaborative team will determine properties of complexes to explain how they function as catalysts. The coordination, hydrogen-bond donating and accepting properties of both catalytically active and inactive complexes will be studied by a combination of NMR and IR spectrometry, kinetics, and X-ray crystallography. Maps of the reaction potential energy surfaces using density functional theory will model the reaction mechanisms, with particular attention paid to the role(s) of hydrogen bonding or proton transfer and the ligand dependence of the reaction kinetics. There are potential wider implications of this work for the field of catalyst design. Successful development of the methodology would likely have an impact on synthesis in the pharmaceutical and agricultural industries, and may contribute to more efficient and hence greener processes. Other broader impacts involve training undergraduate students, graduate students and postdoctoral researchers in designing, making and testing organic compounds and catalysts. Moreover, in outreach efforts to highlight the nature and importance of catalysis, SDSU students participating in the project will travel with Cooksy to local schools, where they will introduce students to 3D visualization of molecular structure and bonding.