Reaction Dynamics of Small Hydrocarbons

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The focus of this research is at the meeting point of theory and experiment. The isomerization and fragmentation reactions of small hydrocarbons will be probed. Reactions for which rates, activation parameters and mechanisms will be examined include: cis-trans isomerization of ethylene-1,2-d2; structural and geometric isomerizations of cyclopropane-1,2-d2, cyclopropane-1,2,3-d3 and cyclobutane-1,3-d2, plus numerous methyl- and ethyl-substituted cyclopropanes; geometric isomerization and elimination of molecular hydrogen from cyclopentene-3,4-d2; isomerization of a number of bicycloalkanes; and thermal decomposition of 2-methyl-2-propanol-1,1,1-d3. All of the reactions are of interest to computational modelers, and for each there is some uncertainty over rate, mechanism or stereochemistry. With this Research in Undergraduate Institutions (RUI) award, the Organic Dynamics Program and the Office of Multidisciplinary Activities (OMA) are supporting the research efforts of Drs. David K.Lewis and Bansi L. Kalra of the Department of Chemistry at Connecticut College. The project examines the rates and detailed mechanisms of prototype isomerization and fragmentation reactions of small hydrocarbons. The work, at the interface of theory and experiment, will allow the continuation of a well established undergraduate research program.