Multidimensional Parameterization in the Analysis of Selective Catalytic Reactions

University Of Utah, Salt Lake City UT

Investigators

Abstract

In this project funded by the Chemical Catalysis Program of the Chemistry Division, Professor Matthew Sigman of the Department of Chemistry at the University of Utah explores the development of techniques to enhance the ability to predict the outcomes of chemical reactions. Success in this endeavor has an impact on any pursuit in which the synthesis of molecules and reaction optimization is needed, such as the pharmaceutical, chemical, agricultural industries and their biological and chemical research activities. In addition to building an internationally recognized program, this project provides excellent training of students, from pre-undergraduate to post-doctoral, including those from groups historically underrepresented in the sciences. The ability to predict the outcome of a chemical reaction necessitates the construction of mathematical models relating to physical organic chemical precepts (parameters describing steric and electronic effects) in a limited number of well-designed initial experiments. The resultant models are used to predict new examples of both catalyst and substrate performance for a given catalytic reaction. To accomplish this, new physical organic parameters and design concepts are to be developed. This work leads to novel ways to interrogate reactions in terms of extrapolating the models to predict the performance of new catalysts and substrates for a given reaction. Additionally, the resulting models enhance our understanding of reaction mechanisms, since the parameters are tied to physical organic concepts.