Optimizing catalytic reactions has traditionally been a highly empirical process that can be labor and material intensive and scientifically unsatisfying. A goal of chemists in the synthesis field is to streamline this catalytic reactions by developing methods to correlate reaction outputs (such as reaction rates or selectivity for a certain product) to molecular structure. The resulting mathematical relationships then can be used to predict the performance of new catalysts without spending the labor or materials to make the compounds. To truly enable this emerging data-driven approach to optimization, new methods to describe or "parameterize" molecules effectively have to be developed. To this end, in this project, funded by the Chemical Catalysis Program of the Chemistry Division, Dr. Matthew Sigman of the University of Utah and his team are defining parameters that are capable at a high level of precision of examining structural features of catalysts and starting materials in a range of catalytic reactions. The catalysts produced by this optimization method can be applied to reactions of societal importance ranging from advanced manufacturing of compounds of medical relevance to novel materials. This program is highly collaborative in that several researchers are involved in applying Dr. Sigman's techniques to modern goals in catalysis. Dr. Sigman is actively engaged in outreach activities that build upon his research. These activities include mentoring undergraduate researchers in his laboratory during the summer, building digital curriculum modules for use by undergraduates and graduate students in their studies, and performing demonstrations at local elementary schools. These diverse activities are directed at encouraging students at different stages in their education to pursue their interest in STEM fields.
Dr. Sigman is building diverse structural training sets, parameter libraries, and enhanced prediction tools for ligand screening to enable rapid identification of improved ligands for catalysis. The focus of this effort is on privileged ligand scaffolds, including various diamine ligands (bipyridines, pyridine oxazolines, and bisoxazolines), monodentate and bidentate phosphines, phosphino-oxazolines, and phosphoramidites. Results for building statistically significant models are acquired both within the Sigman laboratory as well as in collaboration with a wide range of research teams. The ultimate goal is to use the resultant correlations of the reaction outputs in combination with traditional physical organic tools to evolve a greater understanding of the underlying phenomenon responsible for how a particular catalyst/substrate combination performs. Dr. Sigman is actively engaged in STEM outreach programs including mentoring undergraduate researchers in his laboratory during the summer, building digital curriculum modules for use by undergraduates and graduate students in their studies, and performing demonstrations at local elementary schools.
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.
