Catalysis (substances that accelerate chemical reactions) are involved in the production of a majority of chemical products and make many chemical processes possible. Thus, the discovery of new or improved catalysts has great practical importance, contributes to the economic viability of the chemical and pharmaceutical industries, and provides new ways of efficiently using scarce resources. In biological systems enzymes are exceedingly efficient at carrying out chemical reactions that are important to life. In fact, enzymes are often much more efficient than laboratory or industrial catalysts. Because of this they can be very useful guides in the design of new catalysts. Dr. Douglas B. Grotjahn and Dr. Andrew L. Cooksy, San Diego State University, supported by the Chemical Catalysis Program of the Chemistry Division, use enzyme inspired design principles to prepare and improve catalysts for industrial processes. A focus of their work is on new catalysts to convert components found in natural gas to more complex, valuable chemicals by routes that do not generate waste. This grant also supports the training of young investigators in the field of catalysis. The PIs and the students involved in the project maintain an outreach program to local high schools in order to encourage students to continue their study of science.
This research uses enzyme design principlse, particularly hydrogen bonding and proton transfer, to accelerate organometallic catalysis and reactions by new mechanisms. Ligands containing proton-donating or hydrogen-bonding groups are synthesized and combined with a variety of metal precursors to form metal complexes. Interactions with nonpolar and polar reactants, intermediates, or transition states create faster catalysts. The focus is mostly on waste-free addition or isomerization reactions, with several goals: (1) apply computer-based molecular predictions before and after catalyst discovery; (2) build and apply a toolbox of alkene isomerization catalysts; (3) use ligands to enable X-H activation; (4) develop catalysts for addition reactions; (5) create catalysts from cheaper metals of the first row of the periodic table. The project includes significant one-on-one training in modern techniques of organic and organometallic chemistry, including NMR spectroscopy, catalysis screening, and computation. The proposed research adds new mechanistic insight to our picture of bifunctional catalysis, using complementary experimental and computational studies to allow the design of better catalysts and chemical processes. To broaden public understanding of the computational chemistry an outreach program provides 8-12th graders an individualized introduction to 3D molecular visualization. The lesson plans are developed in partnership with teachers to reflectlearning objectives articulated by the State. Graduate students contribute to developing visualizations of catalytic reactions and participatd as discussion leaders and mentors during the visits.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
