Theoretical Descriptions of the CH Alkyl Stretch: A Probe of Molecular Structure

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Edwin L. Sibert of the University of Wisconsin is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop theoretical models of the CH stretch spectral region in order to enhance the power of this functional group as a probe of molecular structure. The PI and his research group are systematically investigating a series of molecules in order to elucidate how local environment affects the couplings between the CH stretches and remaining degrees of freedom. The models combine electronic structure theory with quantum treatments of molecular vibrations. They collaborate with the Zwier group at Purdue who provide the experimental spectra that enable them to calibrate and improve their models.A theoretical understanding of the CH vibrations and their interactions with the local environment will greatly enhance the utility of this moiety as a probe of molecular structure, with the result that CH spectra can be used to enable experimentalist to gain new insights into processes ranging from protein-membrane interactions to hydrocarbon adsorption at solid surfaces. The PI is involved in organizing a Gordon conference workshop to bring together scientists working in this research area; he is also organizing the next Telluride School of Theoretical Chemistry.