Organic Chemistry in Harsh Reaction Environments

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With support of the Chemical Structure, Dynamics & Mechanism-B (CSDM-B) Program of the Chemistry Division, Professor Robert J. McMahon of the Department of Chemistry at the University of Wisconsin-Madison will investigate the behavior of organic compounds under harsh conditions of temperature, pressure, or radiation. These conditions, which are similar to the conditions found in flames (combustion) or in space, cause the degradation of organic compounds and generate a complex mixture of highly reactive products. The proposed research will explore the chemical properties and chemical reactions of these reactive molecules. This research provides a foundation for understanding two very different problems – one involving combustion and another involving the chemistry of space. Combustion of organic fuels is central to our nation’s energy supply and national economy. A fundamental understanding of combustion offers the possibility of enhancing the energy efficiency of fuel combustion and minimizing pollutants (soot) that arise from incomplete combustion. In interstellar space, it is now known that hundreds of different organic compounds exist throughout the galaxy in environments that are harsh because they are so hot (near stars) or because they are so cold (far from stars). Studying these environments is a crucial step in understanding the distribution of organic material in the universe and identifying molecules that could be precursors to life. The proposed program benefits society by supporting the education of graduate and undergraduate students in the study of complex chemical problems as part of an interdisciplinary research team. Training in mechanistic organic chemistry provides a valuable foundation for subsequent careers in industry or academia.The proposed research will explore the structure, reactivity, and spectroscopy of carbon-rich reactive intermediates. The data obtained in these studies will provide a foundation for understanding the chemistry of organic matter in harsh environments. These studies impact diverse areas of chemical and physical science, including astrochemistry, flames and combustion, and soot formation. The program will address fundamental questions concerning the chemical nature of what is now recognized to be the dominant reservoir of organic compounds in the universe. The determination of accurate equilibrium structures will provide important benchmarks for prototypical organic molecules, and theory can be further used to establish thermodynamic parameters that are important for modeling combustion chemistry. Studies of quantum mechanical tunneling reactions are of fundamental interest in mechanistic chemistry and are inherently relevant to chemical processes occurring in cold environments – including interstellar clouds, planets, moons, small solar system bodies, and comets. The proposed research melds state-of-the-art techniques in both theory and experiment to address complex problems.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.