RUI: Reaction Dynamics of Small Molecules

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With this award, the Organic and Macromolecular Chemistry Program supports the work of Professors David K. Lewis of Connecticut College and Bansi L. Kalra of Hollins University, Roanoke, VA. This research will involve investigation of the chemical mechanism of various important classes of organic chemical reactions. Reactions to be studied include isomerizations of cyclopropanes, dehydration of alcohols and dissociations of cyclic alkenes. Gaseous samples containing reactants will be heated over wide ranges of temperature in shock tube- and static-reactors, to obtain accurate measurements of energy and entropy barriers to the reactions. Further, the relative rates of competing isomerization and/or decomposition reaction pathways will be also be determined. The identification of specific reaction pathways will be facilitated by labeling specific sites of the reactant molecules with stable isotopes, either deuterium or carbon-13 atoms, and determining where these labels finish up in the product molecules. A custom-designed ultrahigh resolution laser spectrometer will be used for that analysis.The broader impacts of this research involve the training of the next generation of scientists; in particular, this research is being carried out with undergraduate students. For the majority of these students it will be their first exposure to state-of-the-art research and, as in the past, it is anticipated that these students will develop an enthusiasm for science. The present study is designed to provide experimental evidence with which to test the accuracy of quantum chemical calculations being carried out by others. The ultimate goal is to develop the ability to predict the speed and outcome of any chemical reaction through computer modeling.