Jesse Tye

Jesse Tye

Associate Professor of Chemistry


Room:CP 305

Tye Research Group

Postdoctoral Research Associate University of Illinois Urbana (2009)
Texas A&M University Ph.D. (2006)
University of Kentucky B.S. (2001)

Organometallic Chemistry, Reaction Mechanisms, Electrochemistry, Development of New Transition Metal Catalysts for Synthetic Organic Chemistry, Computational Chemistry

Specific Research

The central theme of the research in my group is the synthesis and study of new transition metal catalysts for important reactions. Our primary focus is the invention of new transition metal complexes to solve problems in renewable energy and organic synthesis. Our interests in renewable energy are primarily inspired by the structure of the enzyme active site of the [FeFe] hydrogenase enzyme, which catalyzes the production or activation of dihydrogen under very mild conditions. Specifically, we are synthesizing transition metal dimers that model the structure of the enzyme active site and studying the ability of these complexes to function as catalysts for dihydrogen production. We use various experimental and computational techniques to gain a better understanding of the precise mechanistic details of dihydrogen production by these various transition metal complexes. We believe that these studies will lead to the rational design of improved catalysts for dihydrogen production. Other projects in our group include the development of new transition metal complexes that catalyze environmentally important reactions such as de-sulfurization of fossil fuels, carbon dioxide hydrogenation and new chemical methods to increase the energy density of fuels derived from biomass. 

There are many challenging problems in organometallic and computational chemistry related to the synthesis and study of these transition metal complexes. Students in our laboratory receive broad academic training encompassing many fundamental areas of organometallic chemistry and are well prepared to be effective researchers. Work in our laboratory provides students with the essential tools to identify important problems in organometallic chemistry, the knowledge to develop new strategies to solve these problems, and skills to perform the critical studies necessary to understand the important details of reaction processes. Specifically, students in my laboratory become familiar with standard tools and techniques used in organic synthesis and air-free glovebox and Schlenk-line techniques for organometallic complex synthesis including single crystal x-ray crystallography, electrochemical analysis, NMR and infrared spectroscopy. The results of our experimental studies are often analyzed with the aid of DFT computations.

Selected References

Development of More Labile Low Electron Count Co(I) Sources: Mild, Catalytic Functionalization of Activated Alkanes using a [(Cp*Co)2-m-(h4:h4-arene)] Complex. Hung-Low, F.; Krogman, J. P.; Tye, J. W.; Bradley, C.A. Chem. Commun. 2012, 48, 368-370.

Density Functional Theory Applied to a Difference in Pathways Taken by the Enzymes Cytochrome P450 and Superoxide Reductase: Spin States of Ferric Hydroperoxo Intermediates and Hydrogen Bonds from Water. Surawatanawong, P.; Tye, J. W.; Hall M. B. Inorg. Chem., 2010, 49, 188-198.

Copper(I) Phenoxide Complexes in the Etherification of Aryl Halides. Tye, J. W.; Weng, Z.; Giri, R.; Hartwig, J. F. Angew. Chem. Int. Ed. 2010, 49, 2185-2189.

Mechanism of Electrocatalytic Hydrogen Production by a Di-Iron Model of Iron–Iron Hydrogenase: A Density Functional Theory Study of Proton Dissociation Constants and Electrode Reduction Potentials. Surawatanawong, P.; Tye, J. W.; Darensbourg, M. Y. Hall M. B. Dalton Trans., 2010, 39, 3093-3104.

Computational Studies of the Relative Rates for Migratory Insertions of Alkenes into Square-Planar, Methyl, -Amido, and -Hydroxo Complexes of Rhodium. Tye, J. W.; Hartwig, J. F. J. Am. Chem. Soc. 2009, 131, 14703-14712.

Copper Complexes of Anionic Nitrogen Ligands in the Amidation and Imidation of Aryl Halides. Tye, J. W.; Weng, Z.; Johns, A. M.; Incarvito, C. D.; Hartwig, J. F. J. Am. Chem. Soc. 2008, 130, 9971-9983.

Refining the Active Site Structure of Iron−Iron Hydrogenase Using Computational Infrared Spectroscopy. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B. Inorg. Chem. 2008, 47, 2380-2388.

Assignment of Molecular Structures to the Electrochemical Reduction Products of Diiron Compounds Related to [Fe-Fe] Hydrogenase: A Combined Experimental and Density Functional Theory Study. Borg, S. J.; Tye, J. W.; Hall M. B.; Best, S. P. Inorg. Chem. 2007, 46, 384-394.

Computational Studies of [NiFe] and [FeFe] Hydrogenases. Siegbahn, P. E. M.; Tye, J. W.; Hall, M. B. Chem. Rev. 2007, 107, 4414-4435.

De Novo Design of Synthetic Di-Iron(I) Complexes as Structural Models of the Reduced Form of Iron-Iron Hydrogenase. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B. Inorg. Chem. 2006, 45, 1552-1559.

Relative Rates for the Amination of h3-Allyl and h3-Benzyl Complexes of Palladium. Johns, A. M.; Tye, J. W.; Hartwig, J. F. J. Am. Chem. Soc. 2006, 128, 16010-16011.

The Activation of Hydrogen by Tye, J. W.; Darensbourg, M. Y; Hall, M. B. In Activation of Small Molecules: Organometallic and Bioinorganic Perspectives; Tolman, W. B. Ed; Elsevier Academic Press, 2006, pp 121-158.

Dual Electron Uptake by Simultaneous Iron and Ligand Reduction in an N-Heterocyclic Carbene Substituted [FeFe] Hydrogenase Model Compound. Tye, J. W.; Lee, J.; Wang, H.-W.; Mejia-Rodriguez, R.; Reibenspies, J. H.; Hall, M. B.; Darensbourg, M. Y. Inorg. Chem. 2005, 44, 5550-5552.