RUI: Experimental and Computational Study of Unimolecular Gas-phase Rearrangements

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Professors Bert Holmes and George Heard of the University of North Carolina Asheville are supported by the Chemical Structure, Dynamics and Mechanisms Program to carry out a joint experimental and computational study of the kinetics and energetics of reaction pathways of molecules in the atmosphere, with particular attention to processes involving a unimolecular rearrangement as a part of the reaction pathway. This research builds on the PIs' experience in identifying unusual rearrangements of hydrohalocarbon molecules, and expands that study to include compounds containing sulfur atoms as well as cyclopropanes. Molecules will be studied by a combination of direct synthesis from radical combination, and computational modeling using ab initio and density functional theory with a focus on characterizing transition state geometries for rearrangement and elimination processes. Computational and experimental projects intersect by the comparison of relative rate constants using RRKM theory and direct measurement.Research outcomes from this project should be an increased understanding of fundamental processes going on in the upper atmosphere and an understanding of the chemistry of compounds released regularly in incineration processes. This project will support seven undergraduate students per summer in research that is intended to improve problem-solving skills and provide preparation for a career in advanced chemical sciences.